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ASINEX-ZINC04966927

MMsINC code: MMs00415749

Type: Ionized
Formula: C₂₇H₂₉N₂O₂+

SMILES:

O=C(C1CC[NH+](CC1)CC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H28N2O2/c30-25(28-26(21-10-4-1-5-11-21)22-12-6-2-7-13-22)20-29-18-16-24(17-19-29)27(31)23-14-8-3-9-15-23/h1-15,24,26H,16-20H2,(H,28,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4617 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.541 g/mol	logS: -5.58052	SlogP: 3.1655	Reactive groups: 0

Topological Properties
Globularity: 0.0554101	Sterimol/B1: 2.44095	Sterimol/B2: 3.51661	Sterimol/B3: 4.6613
Sterimol/B4: 9.62255	Sterimol/L: 19.8761

Surface and Volume Properties
Accessible surface: 748.365	Positive charged surface: 462.033	Negative charged surface: 286.332	Volume: 431
Hydrophobic surface: 672.843	Hydrophilic surface: 75.522

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

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:

MMs00415748
ASINEX-ZINC04966927