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AURORAFEINCHEMIE-ZINC06648983

MMsINC code: MMs00477201

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O=C(NC(C(C)C)C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H29N3O2/c1-18(2)21(24-22(27)20-11-7-4-8-12-20)23(28)26-15-13-25(14-16-26)17-19-9-5-3-6-10-19/h3-12,18,21H,13-17H2,1-2H3,(H,24,27)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2055 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -4.11858	SlogP: 1.6347	Reactive groups: 0

Topological Properties
Globularity: 0.101413	Sterimol/B1: 2.37474	Sterimol/B2: 3.76621	Sterimol/B3: 4.85175
Sterimol/B4: 8.86853	Sterimol/L: 19.16

Surface and Volume Properties
Accessible surface: 687.82	Positive charged surface: 448.804	Negative charged surface: 239.016	Volume: 400
Hydrophobic surface: 580.056	Hydrophilic surface: 107.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00477200
AURORAFEINCHEMIE-ZINC06648983