MMsINC Database Search


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MMsINC code: MMs03047755

Type: Neutral
Formula: C₁₅H₂₁N

SMILES:

N1c2c(CC1C1CCCC1)cc(cc2C)C

InChI:

InChI=1/C15H21N/c1-10-7-11(2)15-13(8-10)9-14(16-15)12-5-3-4-6-12/h7-8,12,14,16H,3-6,9H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5092 kcal/mol

Physical Properties
Molecular Weight: 215.34 g/mol	logS: -3.65875	SlogP: 3.83021	Reactive groups: 0

Topological Properties
Globularity: 0.0400836	Sterimol/B1: 2.5917	Sterimol/B2: 2.86353	Sterimol/B3: 2.9963
Sterimol/B4: 6.21146	Sterimol/L: 14.0209

Surface and Volume Properties
Accessible surface: 470.779	Positive charged surface: 341.869	Negative charged surface: 128.91	Volume: 242.5
Hydrophobic surface: 459.354	Hydrophilic surface: 11.425

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.