MMsINC Database Search


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MMsINC code: MMs02544745

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(C)c1cc(ccc1)-c1cc(N)ccc1

InChI:

InChI=1/C14H13NO/c1-10(16)11-4-2-5-12(8-11)13-6-3-7-14(15)9-13/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7314 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.84441	SlogP: 3.1384	Reactive groups: 0

Topological Properties
Globularity: 0.00476893	Sterimol/B1: 2.37483	Sterimol/B2: 2.37527	Sterimol/B3: 4.03124
Sterimol/B4: 5.23844	Sterimol/L: 14.1479

Surface and Volume Properties
Accessible surface: 432.631	Positive charged surface: 229.653	Negative charged surface: 191.907	Volume: 217.375
Hydrophobic surface: 332.605	Hydrophilic surface: 100.026

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.