MMsINC Database Search


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MMsINC code: MMs02178711

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

n1n(cc2C3CCC(c12)(C)C3(C)C)-c1ccccc1

InChI:

InChI=1/C17H20N2/c1-16(2)14-9-10-17(16,3)15-13(14)11-19(18-15)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.624 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.95954	SlogP: 4.0472	Reactive groups: 0

Topological Properties
Globularity: 0.115696	Sterimol/B1: 3.55321	Sterimol/B2: 3.66309	Sterimol/B3: 4.49194
Sterimol/B4: 4.80244	Sterimol/L: 14.4039

Surface and Volume Properties
Accessible surface: 484.306	Positive charged surface: 294.049	Negative charged surface: 190.257	Volume: 267.75
Hydrophobic surface: 408.772	Hydrophilic surface: 75.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.