MMsINC Database Search


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MMsINC code: MMs00994384

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O=C1CN(C(N)=C1c1nc2c(n1C)cccc2)c1ccc(cc1)C(OCC(C)C)=O

InChI:

InChI=1/C23H24N4O3/c1-14(2)13-30-23(29)15-8-10-16(11-9-15)27-12-19(28)20(21(27)24)22-25-17-6-4-5-7-18(17)26(22)3/h4-11,14H,12-13,24H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0107 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.14667	SlogP: 3.4619	Reactive groups: 1

Topological Properties
Globularity: 0.0367632	Sterimol/B1: 4.02094	Sterimol/B2: 4.05555	Sterimol/B3: 4.72275
Sterimol/B4: 4.89254	Sterimol/L: 22.4721

Surface and Volume Properties
Accessible surface: 706.559	Positive charged surface: 458.873	Negative charged surface: 247.685	Volume: 391.375
Hydrophobic surface: 521.304	Hydrophilic surface: 185.255

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.