MMsINC Database Search


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MMsINC code: MMs02990103

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

N(C)(C)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C14H21N/c1-15(2)14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6924 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.72747	SlogP: 3.7191	Reactive groups: 0

Topological Properties
Globularity: 0.333344	Sterimol/B1: 2.36352	Sterimol/B2: 2.59125	Sterimol/B3: 4.90096
Sterimol/B4: 5.59128	Sterimol/L: 12.0759

Surface and Volume Properties
Accessible surface: 409.996	Positive charged surface: 311.427	Negative charged surface: 98.5681	Volume: 228.25
Hydrophobic surface: 409.76	Hydrophilic surface: 0.23599999999999

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: no related molecules available.