MMsINC Database Search


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MMsINC code: MMs02435557

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C1NC(CC=C(C1)C)c1ccccc1

InChI:

InChI=1/C13H15NO/c1-10-7-8-12(14-13(15)9-10)11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3346 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.27991	SlogP: 2.6795	Reactive groups: 0

Topological Properties
Globularity: 0.0818151	Sterimol/B1: 2.97272	Sterimol/B2: 3.00328	Sterimol/B3: 3.25287
Sterimol/B4: 4.83736	Sterimol/L: 13.3001

Surface and Volume Properties
Accessible surface: 414.96	Positive charged surface: 259.421	Negative charged surface: 155.539	Volume: 210.875
Hydrophobic surface: 341.751	Hydrophilic surface: 73.209

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.