MMsINC Database Search


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MMsINC code: MMs02985057

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

N1(CCC(CC1)CCc1ccccc1)C

InChI:

InChI=1/C14H21N/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4313 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.77518	SlogP: 2.96097	Reactive groups: 0

Topological Properties
Globularity: 0.0615127	Sterimol/B1: 3.14355	Sterimol/B2: 3.18122	Sterimol/B3: 3.37867
Sterimol/B4: 4.13941	Sterimol/L: 15.1615

Surface and Volume Properties
Accessible surface: 454.691	Positive charged surface: 350.071	Negative charged surface: 104.62	Volume: 231.25
Hydrophobic surface: 452.579	Hydrophilic surface: 2.112

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02985058
PUBCHEM-ZINC03043518