MMsINC Database Search


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MMsINC code: MMs02677182

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(NC1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-11-6-5-9-13(10-11)15-14(16)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,15,16)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7575 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.51737	SlogP: 2.9951	Reactive groups: 0

Topological Properties
Globularity: 0.060342	Sterimol/B1: 2.16926	Sterimol/B2: 2.43509	Sterimol/B3: 3.83397
Sterimol/B4: 5.56297	Sterimol/L: 14.7033

Surface and Volume Properties
Accessible surface: 462.83	Positive charged surface: 309.085	Negative charged surface: 153.746	Volume: 232.625
Hydrophobic surface: 404.935	Hydrophilic surface: 57.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.