MMsINC Database Search


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MMsINC code: MMs01066862

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)CC)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-2-13-7-6-10-15(11-13)19-18(22)17-12-16(20-21-17)14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2231 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.32815	SlogP: 3.89137	Reactive groups: 0

Topological Properties
Globularity: 0.012781	Sterimol/B1: 2.41002	Sterimol/B2: 2.41628	Sterimol/B3: 3.40769
Sterimol/B4: 6.03833	Sterimol/L: 19.1807

Surface and Volume Properties
Accessible surface: 565.244	Positive charged surface: 320.147	Negative charged surface: 245.096	Volume: 291
Hydrophobic surface: 437.953	Hydrophilic surface: 127.291

Pharmacophoric Properties
Hydrogen bond donors: 3	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.