MMsINC Database Search


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MMsINC code: MMs02818919

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

n1ccc(cc1)C(CC=C(C)C)(CC)C

InChI:

InChI=1/C14H21N/c1-5-14(4,9-6-12(2)3)13-7-10-15-11-8-13/h6-8,10-11H,5,9H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4161 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -4.00018	SlogP: 4.1056	Reactive groups: 0

Topological Properties
Globularity: 0.192108	Sterimol/B1: 2.19435	Sterimol/B2: 2.56129	Sterimol/B3: 5.25942
Sterimol/B4: 6.19879	Sterimol/L: 12.9959

Surface and Volume Properties
Accessible surface: 439.398	Positive charged surface: 315.794	Negative charged surface: 123.604	Volume: 235.875
Hydrophobic surface: 380.188	Hydrophilic surface: 59.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.