MMsINC Database Search


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MMsINC code: MMs02692808

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N1CCC(CC1)C)c1ccccc1C

InChI:

InChI=1/C14H19NO/c1-11-7-9-15(10-8-11)14(16)13-6-4-3-5-12(13)2/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3807 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.16831	SlogP: 2.86712	Reactive groups: 0

Topological Properties
Globularity: 0.148031	Sterimol/B1: 2.15136	Sterimol/B2: 2.77674	Sterimol/B3: 4.53436
Sterimol/B4: 6.57412	Sterimol/L: 13.0764

Surface and Volume Properties
Accessible surface: 439.59	Positive charged surface: 302.611	Negative charged surface: 136.978	Volume: 233
Hydrophobic surface: 395.73	Hydrophilic surface: 43.86

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.