MMsINC Database Search


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MMsINC code: MMs02797912

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(N1CCCCC1)c1cccnc1Nc1ccc(cc1C)C

InChI:

InChI=1/C19H23N3O/c1-14-8-9-17(15(2)13-14)21-18-16(7-6-10-20-18)19(23)22-11-4-3-5-12-22/h6-10,13H,3-5,11-12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2264 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.487	SlogP: 4.06814	Reactive groups: 0

Topological Properties
Globularity: 0.0714841	Sterimol/B1: 3.43749	Sterimol/B2: 4.07944	Sterimol/B3: 4.51573
Sterimol/B4: 6.88189	Sterimol/L: 15.6921

Surface and Volume Properties
Accessible surface: 568.654	Positive charged surface: 394.191	Negative charged surface: 174.463	Volume: 316
Hydrophobic surface: 532.752	Hydrophilic surface: 35.902

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