MMsINC Database Search


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MMsINC code: MMs00496804

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C1NC2(C(CCCC2)c2c1cccc2)C

InChI:

InChI=1/C14H17NO/c1-14-9-5-4-8-12(14)10-6-2-3-7-11(10)13(16)15-14/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,15,16)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1176 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.18602	SlogP: 2.8463	Reactive groups: 0

Topological Properties
Globularity: 0.135511	Sterimol/B1: 1.969	Sterimol/B2: 4.05713	Sterimol/B3: 4.7005
Sterimol/B4: 4.81529	Sterimol/L: 12.1086

Surface and Volume Properties
Accessible surface: 400.207	Positive charged surface: 258.758	Negative charged surface: 141.449	Volume: 219
Hydrophobic surface: 323.408	Hydrophilic surface: 76.799

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.