MMsINC Database Search


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MMsINC code: MMs01011534

Type: Neutral
Formula: C₂₃H₂₃N₅O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc3n(c12)CCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C23H23N5O2/c1-3-16-9-11-18(12-10-16)26-13-14-27-19-20(24-22(26)27)25(2)23(30)28(21(19)29)15-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2633 kcal/mol

Physical Properties
Molecular Weight: 401.47 g/mol	logS: -5.94722	SlogP: 4.34217	Reactive groups: 0

Topological Properties
Globularity: 0.0660667	Sterimol/B1: 3.16152	Sterimol/B2: 4.12397	Sterimol/B3: 5.17306
Sterimol/B4: 5.97236	Sterimol/L: 18.9478

Surface and Volume Properties
Accessible surface: 675.049	Positive charged surface: 460.726	Negative charged surface: 214.323	Volume: 387.75
Hydrophobic surface: 556.723	Hydrophilic surface: 118.326

Pharmacophoric Properties
Hydrogen bond donors: 0	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.