MMsINC Database Search


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MMsINC code: MMs02144320

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(Cc1ccc(cc1)C)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0106 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -2.73494	SlogP: 2.81539	Reactive groups: 0

Topological Properties
Globularity: 0.0701739	Sterimol/B1: 3.24279	Sterimol/B2: 3.61577	Sterimol/B3: 3.62115
Sterimol/B4: 4.01034	Sterimol/L: 15.2705

Surface and Volume Properties
Accessible surface: 445.745	Positive charged surface: 281.384	Negative charged surface: 164.361	Volume: 220.625
Hydrophobic surface: 402.725	Hydrophilic surface: 43.02

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.