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AURORAFEINCHEMIE-ZINC02401805

MMsINC code: MMs00453090

Type: Ionized
Formula: C₂₃H₃₀N₃O₃+

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(NC(=O)C1CC[NH2+]CC1)Cc1ccccc1

InChI:

InChI=1/C23H29N3O3/c1-29-20-9-7-18(8-10-20)16-25-23(28)21(15-17-5-3-2-4-6-17)26-22(27)19-11-13-24-14-12-19/h2-10,19,21,24H,11-16H2,1H3,(H,25,28)(H,26,27)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -3.63474	SlogP: 1.27867	Reactive groups: 0

Topological Properties
Globularity: 0.0776009	Sterimol/B1: 2.40866	Sterimol/B2: 4.52747	Sterimol/B3: 5.77689
Sterimol/B4: 6.70016	Sterimol/L: 20.0689

Surface and Volume Properties
Accessible surface: 713.782	Positive charged surface: 528.315	Negative charged surface: 185.467	Volume: 409.5
Hydrophobic surface: 573.814	Hydrophilic surface: 139.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00453089
AURORAFEINCHEMIE-ZINC02401805