MMsINC Database Search


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MMsINC code: MMs02659967

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C14H14N2O/c1-11-4-6-12(7-5-11)9-16-14(17)13-3-2-8-15-10-13/h2-8,10H,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4648 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.51469	SlogP: 2.58642	Reactive groups: 0

Topological Properties
Globularity: 0.0614166	Sterimol/B1: 2.86958	Sterimol/B2: 3.61712	Sterimol/B3: 3.6184
Sterimol/B4: 5.16342	Sterimol/L: 15.6935

Surface and Volume Properties
Accessible surface: 477.28	Positive charged surface: 303.973	Negative charged surface: 173.307	Volume: 231.625
Hydrophobic surface: 412.346	Hydrophilic surface: 64.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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.