MMsINC Database Search


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MMsINC code: MMs01232484

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C(Nc1n2c(nc1-c1cc3c(cc1)cccc3)C=CC=C2)CC

InChI:

InChI=1/C20H17N3O/c1-2-18(24)22-20-19(21-17-9-5-6-12-23(17)20)16-11-10-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.612 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.61126	SlogP: 4.5493	Reactive groups: 0

Topological Properties
Globularity: 0.0237312	Sterimol/B1: 2.51507	Sterimol/B2: 2.86229	Sterimol/B3: 3.07297
Sterimol/B4: 9.62528	Sterimol/L: 15.532

Surface and Volume Properties
Accessible surface: 572.434	Positive charged surface: 317.448	Negative charged surface: 244.193	Volume: 309.375
Hydrophobic surface: 509.862	Hydrophilic surface: 62.572

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.