MMsINC Database Search


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MMsINC code: MMs02318274

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(N)CC1CCC(CC1)c1ccccc1

InChI:

InChI=1/C14H19NO/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,15,16)/t11-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8592 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -4.05445	SlogP: 2.8358	Reactive groups: 0

Topological Properties
Globularity: 0.0930239	Sterimol/B1: 3.03015	Sterimol/B2: 3.22159	Sterimol/B3: 3.33571
Sterimol/B4: 4.15971	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 453.333	Positive charged surface: 309.182	Negative charged surface: 144.151	Volume: 231.625
Hydrophobic surface: 353.349	Hydrophilic surface: 99.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.