MMsINC Database Search


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MMsINC code: MMs02643706

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O(C)c1ccc(cc1)CN1CCCCCC1

InChI:

InChI=1/C14H21NO/c1-16-14-8-6-13(7-9-14)12-15-10-4-2-3-5-11-15/h6-9H,2-5,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3463 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.26263	SlogP: 3.3376	Reactive groups: 0

Topological Properties
Globularity: 0.117433	Sterimol/B1: 3.25552	Sterimol/B2: 3.60201	Sterimol/B3: 3.70237
Sterimol/B4: 5.00834	Sterimol/L: 14.1499

Surface and Volume Properties
Accessible surface: 457.437	Positive charged surface: 359.509	Negative charged surface: 97.9282	Volume: 239.125
Hydrophobic surface: 440.914	Hydrophilic surface: 16.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02643707
PUBCHEM-ZINC00237733