MMsINC Database Search


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MMsINC code: MMs01058977

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(NC1CCCCC1)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C21H24N4O/c1-15-23-19-8-5-13-22-21(19)25(15)18-11-9-16(10-12-18)14-20(26)24-17-6-3-2-4-7-17/h5,8-13,17H,2-4,6-7,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2782 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -5.1724	SlogP: 3.72029	Reactive groups: 0

Topological Properties
Globularity: 0.0536413	Sterimol/B1: 1.969	Sterimol/B2: 3.39797	Sterimol/B3: 4.62459
Sterimol/B4: 8.27206	Sterimol/L: 18.4006

Surface and Volume Properties
Accessible surface: 642.41	Positive charged surface: 457.547	Negative charged surface: 184.862	Volume: 351.625
Hydrophobic surface: 572.506	Hydrophilic surface: 69.904

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.