MMsINC Database Search


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MMsINC code: MMs00479950

Type: Neutral
Formula: C₁₄H₁₇N

SMILES:

[nH]1c2CCC(Cc2c2c1cc(cc2)C)C

InChI:

InChI=1/C14H17N/c1-9-4-6-13-12(7-9)11-5-3-10(2)8-14(11)15-13/h3,5,8-9,15H,4,6-7H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4443 kcal/mol

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

Topological Properties
Globularity: 0.0325407	Sterimol/B1: 2.91869	Sterimol/B2: 2.96718	Sterimol/B3: 3.87226
Sterimol/B4: 4.36578	Sterimol/L: 13.6868

Surface and Volume Properties
Accessible surface: 431.733	Positive charged surface: 297.895	Negative charged surface: 128.825	Volume: 218.375
Hydrophobic surface: 380.737	Hydrophilic surface: 50.996

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.