MMsINC Database Search


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MMsINC code: MMs03287671

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n12c3c(nc1NC(=CC2c1ccccc1)C)cc1c(c3)cccc1

InChI:

InChI=1/C21H17N3/c1-14-11-19(15-7-3-2-4-8-15)24-20-13-17-10-6-5-9-16(17)12-18(20)23-21(24)22-14/h2-13,19H,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1993 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -6.47014	SlogP: 5.2037	Reactive groups: 0

Topological Properties
Globularity: 0.111764	Sterimol/B1: 2.56696	Sterimol/B2: 2.89331	Sterimol/B3: 4.92916
Sterimol/B4: 8.44731	Sterimol/L: 15.0153

Surface and Volume Properties
Accessible surface: 543.839	Positive charged surface: 314.087	Negative charged surface: 220.736	Volume: 311
Hydrophobic surface: 474.995	Hydrophilic surface: 68.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.