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COMGENEX-ZINC04172515

MMsINC code: MMs01130024

Type: Ionized
Formula: C₂₇H₂₉N₄O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C27H28N4O/c32-27(30-17-15-29(16-18-30)21-22-9-3-1-4-10-22)19-24(23-11-5-2-6-12-23)25-20-28-26-13-7-8-14-31(25)26/h1-14,20,24H,15-19,21H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3754 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.556 g/mol	logS: -4.18487	SlogP: 3.0963	Reactive groups: 0

Topological Properties
Globularity: 0.0896288	Sterimol/B1: 3.37926	Sterimol/B2: 4.66007	Sterimol/B3: 5.53725
Sterimol/B4: 7.4632	Sterimol/L: 18.8499

Surface and Volume Properties
Accessible surface: 743.504	Positive charged surface: 484.208	Negative charged surface: 259.296	Volume: 441.875
Hydrophobic surface: 678.576	Hydrophilic surface: 64.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01130023
COMGENEX-ZINC04172515