MMsINC Database Search


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MMsINC code: MMs02820339

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1cc(ccc1)-c1n(nc-2c1CCCc1c-2cccc1)C

InChI:

InChI=1/C18H17N3/c1-21-18(14-8-5-11-19-12-14)16-10-4-7-13-6-2-3-9-15(13)17(16)20-21/h2-3,5-6,8-9,11-12H,4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7949 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.29472	SlogP: 3.99694	Reactive groups: 0

Topological Properties
Globularity: 0.0747953	Sterimol/B1: 2.13133	Sterimol/B2: 2.31535	Sterimol/B3: 4.08616
Sterimol/B4: 7.23379	Sterimol/L: 14.8491

Surface and Volume Properties
Accessible surface: 497.444	Positive charged surface: 343.403	Negative charged surface: 154.042	Volume: 278.875
Hydrophobic surface: 457.699	Hydrophilic surface: 39.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.