MMsINC Database Search


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MMsINC code: MMs01058873

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NC1CCC(CC1)C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C20H22N4O/c1-14-4-8-16(9-5-14)23-20(25)15-6-10-17(11-7-15)24-13-22-18-3-2-12-21-19(18)24/h2-3,6-7,10-14,16H,4-5,8-9H2,1H3,(H,23,25)/t14-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0571 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.63386	SlogP: 3.729	Reactive groups: 0

Topological Properties
Globularity: 0.050634	Sterimol/B1: 2.0985	Sterimol/B2: 3.5617	Sterimol/B3: 3.80849
Sterimol/B4: 7.73183	Sterimol/L: 16.8649

Surface and Volume Properties
Accessible surface: 604.201	Positive charged surface: 410.478	Negative charged surface: 193.723	Volume: 333.25
Hydrophobic surface: 515.225	Hydrophilic surface: 88.976

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.