MMsINC Database Search


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MMsINC code: MMs02686745

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

Oc1ccccc1-c1nc(cc(n1)Nc1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7442 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.33034	SlogP: 4.20964	Reactive groups: 0

Topological Properties
Globularity: 0.0348979	Sterimol/B1: 2.37363	Sterimol/B2: 3.96511	Sterimol/B3: 5.92973
Sterimol/B4: 6.30101	Sterimol/L: 14.6624

Surface and Volume Properties
Accessible surface: 537.038	Positive charged surface: 329.488	Negative charged surface: 202.94	Volume: 293.75
Hydrophobic surface: 461.859	Hydrophilic surface: 75.179

Pharmacophoric Properties
Hydrogen bond donors: 2	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.