MMsINC Database Search


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MMsINC code: MMs00245543

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccncc1)Cc1cccnc1)cc(cc2)CC

InChI:

InChI=1/C24H22N4O2/c1-2-17-5-6-22-20(12-17)13-21(23(29)27-22)16-28(15-18-4-3-9-26-14-18)24(30)19-7-10-25-11-8-19/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)=123.583 kcal/mol

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

Topological Properties
Globularity: 0.0704717	Sterimol/B1: 3.27487	Sterimol/B2: 4.22333	Sterimol/B3: 5.57833
Sterimol/B4: 6.697	Sterimol/L: 17.2067

Surface and Volume Properties
Accessible surface: 656.654	Positive charged surface: 446.896	Negative charged surface: 209.758	Volume: 384.5
Hydrophobic surface: 519.258	Hydrophilic surface: 137.396

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.