MMsINC Database Search


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MMsINC code: MMs01438649

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C16H15N3O2/c1-21-13-4-2-3-11(7-13)9-17-16(20)12-5-6-14-15(8-12)19-10-18-14/h2-8,10H,9H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0838 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.76899	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.0547451	Sterimol/B1: 2.42366	Sterimol/B2: 2.52504	Sterimol/B3: 5.14015
Sterimol/B4: 5.84594	Sterimol/L: 17.5703

Surface and Volume Properties
Accessible surface: 535.546	Positive charged surface: 357.494	Negative charged surface: 178.052	Volume: 267
Hydrophobic surface: 423.355	Hydrophilic surface: 112.191

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.