MMsINC Database Search


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MMsINC code: MMs03153951

Type: Neutral
Formula: C₂₅H₂₁N₃

SMILES:

n1c2n(C=C(N2C)c2ccc(cc2)-c2ccccc2)cc1-c1ccc(cc1)C

InChI:

InChI=1/C25H21N3/c1-18-8-10-21(11-9-18)23-16-28-17-24(27(2)25(28)26-23)22-14-12-20(13-15-22)19-6-4-3-5-7-19/h3-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.457 kcal/mol

Physical Properties
Molecular Weight: 363.464 g/mol	logS: -7.9626	SlogP: 5.93092	Reactive groups: 0

Topological Properties
Globularity: 0.0122362	Sterimol/B1: 2.70887	Sterimol/B2: 2.85512	Sterimol/B3: 3.61379
Sterimol/B4: 4.38423	Sterimol/L: 22.9844

Surface and Volume Properties
Accessible surface: 668.231	Positive charged surface: 382.17	Negative charged surface: 275.573	Volume: 375.5
Hydrophobic surface: 627.601	Hydrophilic surface: 40.63

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: 0

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Ions/Tautomers related molecules: no related molecules available.