MMsINC Database Search


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MMsINC code: MMs01179799

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H17N3O/c1-24(14-15-12-17-7-3-4-8-18(17)22-13-15)21(25)20-11-10-16-6-2-5-9-19(16)23-20/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.547 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -4.52292	SlogP: 4.3216	Reactive groups: 0

Topological Properties
Globularity: 0.0886583	Sterimol/B1: 2.46936	Sterimol/B2: 3.89888	Sterimol/B3: 4.23038
Sterimol/B4: 6.69077	Sterimol/L: 17.2328

Surface and Volume Properties
Accessible surface: 565.327	Positive charged surface: 342.529	Negative charged surface: 213.154	Volume: 322.875
Hydrophobic surface: 497.225	Hydrophilic surface: 68.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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.