MMsINC Database Search


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MMsINC code: MMs02424873

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

[nH]1c2CCC(Cc2c2c3c(ccc12)cccc3)C

InChI:

InChI=1/C17H17N/c1-11-6-8-15-14(10-11)17-13-5-3-2-4-12(13)7-9-16(17)18-15/h2-5,7,9,11,18H,6,8,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5868 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -5.15669	SlogP: 4.44584	Reactive groups: 0

Topological Properties
Globularity: 0.0295326	Sterimol/B1: 2.80833	Sterimol/B2: 3.00306	Sterimol/B3: 3.09563
Sterimol/B4: 7.07178	Sterimol/L: 12.9702

Surface and Volume Properties
Accessible surface: 447.255	Positive charged surface: 292.119	Negative charged surface: 142.338	Volume: 248
Hydrophobic surface: 397.718	Hydrophilic surface: 49.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.