MMsINC Database Search


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MMsINC code: MMs02403124

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C(C=1CCCCC=1N)c1ccccc1

InChI:

InChI=1/C13H15NO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9475 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.59178	SlogP: 2.6561	Reactive groups: 1

Topological Properties
Globularity: 0.12739	Sterimol/B1: 2.69338	Sterimol/B2: 3.1881	Sterimol/B3: 4.19343
Sterimol/B4: 4.97856	Sterimol/L: 12.3108

Surface and Volume Properties
Accessible surface: 412.38	Positive charged surface: 260.053	Negative charged surface: 152.327	Volume: 208
Hydrophobic surface: 336.53	Hydrophilic surface: 75.85

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.