MMsINC Database Search


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MMsINC code: MMs00861645

Type: Neutral
Formula: C₁₆H₂₁N

SMILES:

[nH]1c2CCC(Cc2c2c1cccc2)C(C)(C)C

InChI:

InChI=1/C16H21N/c1-16(2,3)11-8-9-15-13(10-11)12-6-4-5-7-14(12)17-15/h4-7,11,17H,8-10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3843 kcal/mol

Physical Properties
Molecular Weight: 227.351 g/mol	logS: -4.82447	SlogP: 4.31884	Reactive groups: 0

Topological Properties
Globularity: 0.0767677	Sterimol/B1: 2.03025	Sterimol/B2: 3.51516	Sterimol/B3: 4.82197
Sterimol/B4: 5.41879	Sterimol/L: 14.0002

Surface and Volume Properties
Accessible surface: 454.431	Positive charged surface: 302.471	Negative charged surface: 147.22	Volume: 250.625
Hydrophobic surface: 373.304	Hydrophilic surface: 81.127

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.