MMsINC Database Search


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MMsINC code: MMs03074582

Type: Neutral
Formula: C₂₁H₂₀N₄O

SMILES:

O=C(NCCn1c2c(c3c1nc(cc3C)C)cccc2)c1ccncc1

InChI:

InChI=1/C21H20N4O/c1-14-13-15(2)24-20-19(14)17-5-3-4-6-18(17)25(20)12-11-23-21(26)16-7-9-22-10-8-16/h3-10,13H,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1889 kcal/mol

Physical Properties
Molecular Weight: 344.418 g/mol	logS: -5.33659	SlogP: 3.89774	Reactive groups: 0

Topological Properties
Globularity: 0.0551228	Sterimol/B1: 3.36177	Sterimol/B2: 4.32519	Sterimol/B3: 5.79987
Sterimol/B4: 6.96069	Sterimol/L: 17.2553

Surface and Volume Properties
Accessible surface: 627.886	Positive charged surface: 402.754	Negative charged surface: 213.209	Volume: 341
Hydrophobic surface: 565.649	Hydrophilic surface: 62.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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.