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AURORAFEINCHEMIE-ZINC01242815

MMsINC code: MMs00448112

Type: Ionized
Formula: C₂₃H₃₀N₃O₃+

SMILES:

O(CC)c1ccc(NC(=O)C(NC(=O)C2CC[NH2+]CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C23H29N3O3/c1-2-29-20-10-8-19(9-11-20)25-23(28)21(16-17-6-4-3-5-7-17)26-22(27)18-12-14-24-15-13-18/h3-11,18,21,24H,2,12-16H2,1H3,(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)=62.5928 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -4.01791	SlogP: 1.72467	Reactive groups: 0

Topological Properties
Globularity: 0.0492525	Sterimol/B1: 3.67833	Sterimol/B2: 3.95156	Sterimol/B3: 4.42866
Sterimol/B4: 7.1227	Sterimol/L: 20.5747

Surface and Volume Properties
Accessible surface: 711.141	Positive charged surface: 510.232	Negative charged surface: 200.909	Volume: 406
Hydrophobic surface: 566.757	Hydrophilic surface: 144.384

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:

MMs00448111
AURORAFEINCHEMIE-ZINC01242815