MMsINC Database Search


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MMsINC code: MMs00939844

Type: Neutral
Formula: C₂₆H₂₃N₅

SMILES:

n1cnc2n(ncc2c1N(Cc1ccccc1)Cc1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C26H23N5/c1-20-9-8-14-23(15-20)31-26-24(16-29-31)25(27-19-28-26)30(17-21-10-4-2-5-11-21)18-22-12-6-3-7-13-22/h2-16,19H,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.735 kcal/mol

Physical Properties
Molecular Weight: 405.505 g/mol	logS: -7.30122	SlogP: 5.86352	Reactive groups: 0

Topological Properties
Globularity: 0.0738909	Sterimol/B1: 2.60403	Sterimol/B2: 3.66679	Sterimol/B3: 5.91012
Sterimol/B4: 8.70862	Sterimol/L: 18.6939

Surface and Volume Properties
Accessible surface: 673.966	Positive charged surface: 405.15	Negative charged surface: 266.31	Volume: 404
Hydrophobic surface: 607.339	Hydrophilic surface: 66.627

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.