MMsINC Database Search


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MMsINC code: MMs02676975

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NC(C)c1ccccc1)CCC

InChI:

InChI=1/C12H17NO/c1-3-7-12(14)13-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2215 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.58257	SlogP: 2.7594	Reactive groups: 0

Topological Properties
Globularity: 0.0848669	Sterimol/B1: 3.11635	Sterimol/B2: 3.13049	Sterimol/B3: 3.81171
Sterimol/B4: 4.93731	Sterimol/L: 14.4218

Surface and Volume Properties
Accessible surface: 436.585	Positive charged surface: 286.935	Negative charged surface: 149.65	Volume: 211.375
Hydrophobic surface: 359.3	Hydrophilic surface: 77.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.