MMsINC Database Search


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MMsINC code: MMs02662640

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCC(C)C)c1cc(ccc1)C

InChI:

InChI=1/C12H17NO/c1-9(2)8-13-12(14)11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8739 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.73568	SlogP: 2.38082	Reactive groups: 0

Topological Properties
Globularity: 0.0340704	Sterimol/B1: 2.85695	Sterimol/B2: 2.91787	Sterimol/B3: 3.08363
Sterimol/B4: 5.39267	Sterimol/L: 14.4628

Surface and Volume Properties
Accessible surface: 439.754	Positive charged surface: 278.274	Negative charged surface: 161.48	Volume: 210.75
Hydrophobic surface: 358.6	Hydrophilic surface: 81.154

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.