MMsINC Database Search


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MMsINC code: MMs03048314

Type: Neutral
Formula: C₁₅H₂₁N

SMILES:

N1c2c(CC1C1CCCC1)cc(cc2)CC

InChI:

InChI=1/C15H21N/c1-2-11-7-8-14-13(9-11)10-15(16-14)12-5-3-4-6-12/h7-9,12,15-16H,2-6,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3812 kcal/mol

Physical Properties
Molecular Weight: 215.34 g/mol	logS: -4.0135	SlogP: 3.77574	Reactive groups: 0

Topological Properties
Globularity: 0.136216	Sterimol/B1: 2.88368	Sterimol/B2: 2.90657	Sterimol/B3: 4.97403
Sterimol/B4: 5.26212	Sterimol/L: 14.1286

Surface and Volume Properties
Accessible surface: 461.941	Positive charged surface: 342.885	Negative charged surface: 119.056	Volume: 240.5
Hydrophobic surface: 421.797	Hydrophilic surface: 40.144

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.