MMsINC Database Search


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MMsINC code: MMs03216436

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

n1c2c(cc3CCc4c3c2ccc4)c(c2cc(ccc12)C)C

InChI:

InChI=1/C21H17N/c1-12-6-9-19-17(10-12)13(2)18-11-15-8-7-14-4-3-5-16(20(14)15)21(18)22-19/h3-6,9-11H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.71 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -7.49162	SlogP: 5.25658	Reactive groups: 0

Topological Properties
Globularity: 0.0118457	Sterimol/B1: 2.37844	Sterimol/B2: 2.51216	Sterimol/B3: 4.61786
Sterimol/B4: 5.3443	Sterimol/L: 15.0893

Surface and Volume Properties
Accessible surface: 516.802	Positive charged surface: 302.479	Negative charged surface: 193.348	Volume: 292.625
Hydrophobic surface: 496.115	Hydrophilic surface: 20.687

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.