MMsINC Database Search


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MMsINC code: MMs00938790

Type: Tautomer
Formula: C₂₄H₂₃N₅

SMILES:

n1c2c(n(Cc3ccccc3)c1CNc1cc3ncn(c3cc1)CC)cccc2

InChI:

InChI=1/C24H23N5/c1-2-28-17-26-21-14-19(12-13-22(21)28)25-15-24-27-20-10-6-7-11-23(20)29(24)16-18-8-4-3-5-9-18/h3-14,17,25H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7562 kcal/mol

Physical Properties
Molecular Weight: 381.483 g/mol	logS: -5.50359	SlogP: 5.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0597179	Sterimol/B1: 3.66004	Sterimol/B2: 3.69068	Sterimol/B3: 3.7702
Sterimol/B4: 7.79736	Sterimol/L: 18.5702

Surface and Volume Properties
Accessible surface: 647.308	Positive charged surface: 400.588	Negative charged surface: 246.72	Volume: 384.625
Hydrophobic surface: 548.341	Hydrophilic surface: 98.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Parent related molecule:

MMs00938789
CHEMDIV-ZINC04597516