MMsINC Database Search


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MMsINC code: MMs00001597

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

N1CCCCC1CCCc1ccccc1

InChI:

InChI=1/C14H21N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-3,7-8,14-15H,4-6,9-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7723 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.65799	SlogP: 3.15137	Reactive groups: 0

Topological Properties
Globularity: 0.0779413	Sterimol/B1: 2.87933	Sterimol/B2: 3.44381	Sterimol/B3: 3.99858
Sterimol/B4: 4.41243	Sterimol/L: 14.5858

Surface and Volume Properties
Accessible surface: 466.493	Positive charged surface: 341.544	Negative charged surface: 124.948	Volume: 233.5
Hydrophobic surface: 451.066	Hydrophilic surface: 15.427

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

MMs00001598
ACDBLOCKS-ZINC03734644