MMsINC Database Search


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MMsINC code: MMs02864757

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(C(C)c1ccncc1)c1ccccc1

InChI:

InChI=1/C14H13NO/c1-11(12-7-9-15-10-8-12)14(16)13-5-3-2-4-6-13/h2-11H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9592 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -2.46279	SlogP: 3.068	Reactive groups: 0

Topological Properties
Globularity: 0.134846	Sterimol/B1: 1.98534	Sterimol/B2: 2.88841	Sterimol/B3: 4.70282
Sterimol/B4: 5.66955	Sterimol/L: 13.3365

Surface and Volume Properties
Accessible surface: 432.452	Positive charged surface: 271.312	Negative charged surface: 161.14	Volume: 216.875
Hydrophobic surface: 375.578	Hydrophilic surface: 56.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.