MMsINC Database Search


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MMsINC code: MMs01058913

Type: Neutral
Formula: C₂₆H₂₇N₅O

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1C)C)c1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C26H27N5O/c1-18-6-7-19(2)24(17-18)29-13-15-30(16-14-29)26(32)21-8-10-22(11-9-21)31-20(3)28-23-5-4-12-27-25(23)31/h4-12,17H,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.29 kcal/mol

Physical Properties
Molecular Weight: 425.536 g/mol	logS: -6.03878	SlogP: 4.30816	Reactive groups: 0

Topological Properties
Globularity: 0.0893738	Sterimol/B1: 2.02206	Sterimol/B2: 4.38599	Sterimol/B3: 7.34747
Sterimol/B4: 7.45872	Sterimol/L: 18.6884

Surface and Volume Properties
Accessible surface: 728.628	Positive charged surface: 490.433	Negative charged surface: 238.195	Volume: 425.75
Hydrophobic surface: 651.479	Hydrophilic surface: 77.149

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.