MMsINC Database Search


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MMsINC code: MMs00003460

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(N)C

InChI:

InChI=1/C13H14N2O/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,14H2,1H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0661 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -3.48342	SlogP: 2.1255	Reactive groups: 0

Topological Properties
Globularity: 0.0184907	Sterimol/B1: 2.56013	Sterimol/B2: 3.11799	Sterimol/B3: 3.57432
Sterimol/B4: 4.92171	Sterimol/L: 14.2442

Surface and Volume Properties
Accessible surface: 435.816	Positive charged surface: 264.534	Negative charged surface: 162.183	Volume: 217.375
Hydrophobic surface: 322.035	Hydrophilic surface: 113.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00003461
ACROSORGANICS-ZINC00057184