MMsINC Database Search


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MMsINC code: MMs02818311

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(CCc1ccncc1)c1ccccc1

InChI:

InChI=1/C14H13NO/c16-14(13-4-2-1-3-5-13)7-6-12-8-10-15-11-9-12/h1-5,8-11H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4592 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -2.14294	SlogP: 2.89707	Reactive groups: 0

Topological Properties
Globularity: 0.0768101	Sterimol/B1: 3.29607	Sterimol/B2: 3.62142	Sterimol/B3: 3.62368
Sterimol/B4: 4.96563	Sterimol/L: 14.1218

Surface and Volume Properties
Accessible surface: 447.75	Positive charged surface: 282.733	Negative charged surface: 165.017	Volume: 218.625
Hydrophobic surface: 398.172	Hydrophilic surface: 49.578

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