MMsINC Database Search


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MMsINC code: MMs00537328

Type: Neutral
Formula: C₂₅H₂₇N₃

SMILES:

n1(c2c(cc(cc2)\C=N\c2ccc(N(CC)CC)cc2)c2c1cccc2)CC

InChI:

InChI=1/C25H27N3/c1-4-27(5-2)21-14-12-20(13-15-21)26-18-19-11-16-25-23(17-19)22-9-7-8-10-24(22)28(25)6-3/h7-18H,4-6H2,1-3H3/b26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.989 kcal/mol

Physical Properties
Molecular Weight: 369.512 g/mol	logS: -6.24925	SlogP: 6.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0203116	Sterimol/B1: 2.03329	Sterimol/B2: 2.37812	Sterimol/B3: 4.45516
Sterimol/B4: 8.15669	Sterimol/L: 19.8481

Surface and Volume Properties
Accessible surface: 694.756	Positive charged surface: 441.422	Negative charged surface: 243.462	Volume: 394.25
Hydrophobic surface: 595.111	Hydrophilic surface: 99.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.