MMsINC Database Search


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MMsINC code: MMs00333922

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C(N1CCN(CC1)c1ccccc1NC(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C23H22N4O2/c28-22(19-9-6-12-24-17-19)25-20-10-4-5-11-21(20)26-13-15-27(16-14-26)23(29)18-7-2-1-3-8-18/h1-12,17H,13-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.468 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.00746	SlogP: 3.2963	Reactive groups: 0

Topological Properties
Globularity: 0.0988881	Sterimol/B1: 2.24039	Sterimol/B2: 4.44536	Sterimol/B3: 6.14999
Sterimol/B4: 8.5985	Sterimol/L: 17.6537

Surface and Volume Properties
Accessible surface: 653.998	Positive charged surface: 420.237	Negative charged surface: 233.762	Volume: 375.5
Hydrophobic surface: 563.815	Hydrophilic surface: 90.183

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.