MMsINC Database Search


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MMsINC code: MMs00939845

Type: Neutral
Formula: C₂₇H₂₅N₅

SMILES:

n1cnc2n(ncc2c1N(Cc1ccccc1)Cc1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C27H25N5/c1-20-13-14-25(21(2)15-20)32-27-24(16-30-32)26(28-19-29-27)31(17-22-9-5-3-6-10-22)18-23-11-7-4-8-12-23/h3-16,19H,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.232 kcal/mol

Physical Properties
Molecular Weight: 419.532 g/mol	logS: -7.46169	SlogP: 6.17194	Reactive groups: 0

Topological Properties
Globularity: 0.0658345	Sterimol/B1: 4.10831	Sterimol/B2: 4.52787	Sterimol/B3: 5.56384
Sterimol/B4: 6.75525	Sterimol/L: 19.27

Surface and Volume Properties
Accessible surface: 693.225	Positive charged surface: 418.72	Negative charged surface: 272.152	Volume: 420.375
Hydrophobic surface: 630.611	Hydrophilic surface: 62.614

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: 0

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Ions/Tautomers related molecules: no related molecules available.