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MMsINC code: MMs02742401

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(NC)Cc1nc2c(n1CC(=O)NCCc1ccccc1)cccc2

InChI:

InChI=1/C20H22N4O2/c1-21-19(25)13-18-23-16-9-5-6-10-17(16)24(18)14-20(26)22-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3577 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.73995	SlogP: 1.95004	Reactive groups: 0

Topological Properties
Globularity: 0.0841669	Sterimol/B1: 2.45392	Sterimol/B2: 2.46748	Sterimol/B3: 4.78707
Sterimol/B4: 10.4728	Sterimol/L: 16.9356

Surface and Volume Properties
Accessible surface: 639.168	Positive charged surface: 431.415	Negative charged surface: 207.753	Volume: 348.5
Hydrophobic surface: 543.483	Hydrophilic surface: 95.685

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.