MMsINC Database Search


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MMsINC code: MMs03300478

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1[nH]ccc1

InChI:

InChI=1/C13H14N2O/c1-10(11-6-3-2-4-7-11)15-13(16)12-8-5-9-14-12/h2-10,14H,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4305 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.22226	SlogP: 2.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0811246	Sterimol/B1: 2.14607	Sterimol/B2: 2.32509	Sterimol/B3: 4.55253
Sterimol/B4: 6.16736	Sterimol/L: 14.0155

Surface and Volume Properties
Accessible surface: 449.488	Positive charged surface: 242.206	Negative charged surface: 207.282	Volume: 221.125
Hydrophobic surface: 339.989	Hydrophilic surface: 109.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.