MMsINC Database Search


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MMsINC code: MMs01826676

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C(N1C=CN(C(=O)C)C(C1c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)
C

InChI:

InChI=1/C24H22N4O2/c1-15(29)27-11-12-28(16(2)30)24(20-14-26-22-10-6-4-8-18(20)22)23(27)19-13-25-21-9-5-3-7-17(19)21/h3-14,23-26H,1-2H3/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.992 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -4.04218	SlogP: 4.8044	Reactive groups: 0

Topological Properties
Globularity: 0.333557	Sterimol/B1: 2.34341	Sterimol/B2: 2.51576	Sterimol/B3: 8.63596
Sterimol/B4: 9.04087	Sterimol/L: 15.0028

Surface and Volume Properties
Accessible surface: 625.873	Positive charged surface: 343.067	Negative charged surface: 277.237	Volume: 381.875
Hydrophobic surface: 492.996	Hydrophilic surface: 132.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.