MMsINC Database Search


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MMsINC code: MMs01949292

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(N1Cc2c(n[nH]c2-c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C19H17N3O/c23-19(15-9-5-2-6-10-15)22-12-11-17-16(13-22)18(21-20-17)14-7-3-1-4-8-14/h1-10H,11-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.832 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.36093	SlogP: 3.54157	Reactive groups: 0

Topological Properties
Globularity: 0.100488	Sterimol/B1: 3.2054	Sterimol/B2: 3.23596	Sterimol/B3: 3.38847
Sterimol/B4: 8.70522	Sterimol/L: 12.777

Surface and Volume Properties
Accessible surface: 523.111	Positive charged surface: 318.645	Negative charged surface: 204.466	Volume: 298.25
Hydrophobic surface: 429.605	Hydrophilic surface: 93.506

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.