MMsINC Database Search


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MMsINC code: MMs02310915

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(C(c1ccccc1)c1ncccc1)C

InChI:

InChI=1/C14H13NO/c1-11(16)14(12-7-3-2-4-8-12)13-9-5-6-10-15-13/h2-10,14H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4224 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -2.29586	SlogP: 2.8025	Reactive groups: 0

Topological Properties
Globularity: 0.267856	Sterimol/B1: 2.19147	Sterimol/B2: 3.62195	Sterimol/B3: 3.87914
Sterimol/B4: 7.30326	Sterimol/L: 11.58

Surface and Volume Properties
Accessible surface: 434.889	Positive charged surface: 256.899	Negative charged surface: 177.989	Volume: 218
Hydrophobic surface: 401.051	Hydrophilic surface: 33.838

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.