MMsINC Database Search


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MMsINC code: MMs01289542

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C1NCC(CC(=C1)c1ccccc1)(C)C

InChI:

InChI=1/C14H17NO/c1-14(2)9-12(8-13(16)15-10-14)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5093 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -2.68249	SlogP: 2.6161	Reactive groups: 0

Topological Properties
Globularity: 0.180306	Sterimol/B1: 2.12107	Sterimol/B2: 4.14046	Sterimol/B3: 5.0938
Sterimol/B4: 5.12085	Sterimol/L: 12.3543

Surface and Volume Properties
Accessible surface: 430.44	Positive charged surface: 270.8	Negative charged surface: 159.64	Volume: 225.25
Hydrophobic surface: 329.25	Hydrophilic surface: 101.19

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.