MMsINC Database Search


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MMsINC code: MMs00245542

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)Cc1cccnc1)cc(cc2)CC

InChI:

InChI=1/C24H22N4O2/c1-2-17-7-8-22-20(11-17)12-21(23(29)27-22)16-28(15-18-5-3-9-25-13-18)24(30)19-6-4-10-26-14-19/h3-14H,2,15-16H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.599 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -4.30002	SlogP: 3.98347	Reactive groups: 0

Topological Properties
Globularity: 0.0687578	Sterimol/B1: 3.62512	Sterimol/B2: 3.80315	Sterimol/B3: 5.52751
Sterimol/B4: 7.15667	Sterimol/L: 16.9073

Surface and Volume Properties
Accessible surface: 653.236	Positive charged surface: 434.367	Negative charged surface: 218.869	Volume: 384.25
Hydrophobic surface: 514.409	Hydrophilic surface: 138.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.