MMsINC Database Search


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MMsINC code: MMs00643874

Type: Neutral
Formula: C₂₃H₂₂N₆

SMILES:

n1c2n(c3c(c2nnc1-n1nc(C)c(Cc2ccccc2)c1C)cccc3)CC

InChI:

InChI=1/C23H22N6/c1-4-28-20-13-9-8-12-18(20)21-22(28)24-23(26-25-21)29-16(3)19(15(2)27-29)14-17-10-6-5-7-11-17/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.431 kcal/mol

Physical Properties
Molecular Weight: 382.471 g/mol	logS: -6.55702	SlogP: 4.65911	Reactive groups: 0

Topological Properties
Globularity: 0.0576068	Sterimol/B1: 2.52233	Sterimol/B2: 3.34958	Sterimol/B3: 4.69336
Sterimol/B4: 7.95097	Sterimol/L: 18.1769

Surface and Volume Properties
Accessible surface: 650.872	Positive charged surface: 389.251	Negative charged surface: 256.653	Volume: 378.5
Hydrophobic surface: 559.41	Hydrophilic surface: 91.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.