MMsINC Database Search


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MMsINC code: MMs00490564

Type: Tautomer
Formula: C₂₃H₂₅N₃

SMILES:

n1c(cccc1C)C1N(CCN1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H25N3/c1-19-9-8-14-22(24-19)23-25(17-20-10-4-2-5-11-20)15-16-26(23)18-21-12-6-3-7-13-21/h2-14,23H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.757 kcal/mol

Physical Properties
Molecular Weight: 343.474 g/mol	logS: -3.92776	SlogP: 5.03492	Reactive groups: 0

Topological Properties
Globularity: 0.0575054	Sterimol/B1: 2.7146	Sterimol/B2: 2.97654	Sterimol/B3: 3.73949
Sterimol/B4: 9.97973	Sterimol/L: 16.4375

Surface and Volume Properties
Accessible surface: 626.458	Positive charged surface: 389.124	Negative charged surface: 237.334	Volume: 362.75
Hydrophobic surface: 612.302	Hydrophilic surface: 14.156

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

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

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Parent related molecule:

MMs00490563
CHEMBLOCK-ZINC00054193