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MMsINC code: MMs02068995

Type: Tautomer
Formula: C₂₂H₂₃N₇

SMILES:

n1cnc2n(nnc2c1N1CCN(CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H23N7/c1-27-21-19(25-26-27)22(24-16-23-21)29-14-12-28(13-15-29)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.315 kcal/mol

Physical Properties
Molecular Weight: 385.475 g/mol	logS: -4.53923	SlogP: 3.1246	Reactive groups: 0

Topological Properties
Globularity: 0.081096	Sterimol/B1: 3.71906	Sterimol/B2: 4.29132	Sterimol/B3: 5.36162
Sterimol/B4: 6.18934	Sterimol/L: 16.8088

Surface and Volume Properties
Accessible surface: 648.139	Positive charged surface: 454.02	Negative charged surface: 194.119	Volume: 375.125
Hydrophobic surface: 530.837	Hydrophilic surface: 117.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02068994
IFLAB-ZINC04941842