MMsINC Database Search


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MMsINC code: MMs00459469

Type: Neutral
Formula: C₁₄H₁₇N

SMILES:

[nH]1c2CCC(Cc2c2cc(ccc12)C)C

InChI:

InChI=1/C14H17N/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)15-13/h3,5,7,10,15H,4,6,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4749 kcal/mol

Physical Properties
Molecular Weight: 199.297 g/mol	logS: -3.75273	SlogP: 3.60106	Reactive groups: 0

Topological Properties
Globularity: 0.0366315	Sterimol/B1: 2.50761	Sterimol/B2: 2.91895	Sterimol/B3: 2.97498
Sterimol/B4: 6.10194	Sterimol/L: 13.0038

Surface and Volume Properties
Accessible surface: 431.217	Positive charged surface: 300.574	Negative charged surface: 125.014	Volume: 218.375
Hydrophobic surface: 381.331	Hydrophilic surface: 49.886

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.