MMsINC Database Search


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MMsINC code: MMs02609167

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)NCc1ccccc1

InChI:

InChI=1/C18H17N3O/c1-22-17-9-7-15(8-10-17)16-12-20-18(21-13-16)19-11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3917 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.9306	SlogP: 4.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0262844	Sterimol/B1: 3.05769	Sterimol/B2: 3.61583	Sterimol/B3: 3.61921
Sterimol/B4: 4.64027	Sterimol/L: 20.4221

Surface and Volume Properties
Accessible surface: 568.254	Positive charged surface: 376.305	Negative charged surface: 180.007	Volume: 296
Hydrophobic surface: 504.686	Hydrophilic surface: 63.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.