MMsINC Database Search


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MMsINC code: MMs03048313

Type: Neutral
Formula: C₁₆H₂₃N

SMILES:

N1c2c(CC1C1CCCCC1)cc(cc2)CC

InChI:

InChI=1/C16H23N/c1-2-12-8-9-15-14(10-12)11-16(17-15)13-6-4-3-5-7-13/h8-10,13,16-17H,2-7,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2853 kcal/mol

Physical Properties
Molecular Weight: 229.367 g/mol	logS: -4.52872	SlogP: 4.16584	Reactive groups: 0

Topological Properties
Globularity: 0.0553682	Sterimol/B1: 3.14174	Sterimol/B2: 3.24168	Sterimol/B3: 3.51888
Sterimol/B4: 5.11544	Sterimol/L: 15.6522

Surface and Volume Properties
Accessible surface: 484.196	Positive charged surface: 361.436	Negative charged surface: 122.76	Volume: 257
Hydrophobic surface: 443.728	Hydrophilic surface: 40.468

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.