MMsINC Database Search


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MMsINC code: MMs03210798

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

N(C/C(=C\CCC)/CC)c1ccccc1

InChI:

InChI=1/C14H21N/c1-3-5-9-13(4-2)12-15-14-10-7-6-8-11-14/h6-11,15H,3-5,12H2,1-2H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7907 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -3.57058	SlogP: 4.235	Reactive groups: 0

Topological Properties
Globularity: 0.152626	Sterimol/B1: 2.01713	Sterimol/B2: 3.66809	Sterimol/B3: 3.99158
Sterimol/B4: 9.14218	Sterimol/L: 12.6562

Surface and Volume Properties
Accessible surface: 485.668	Positive charged surface: 330.678	Negative charged surface: 154.99	Volume: 240.375
Hydrophobic surface: 418.091	Hydrophilic surface: 67.577

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

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.