MMsINC Database Search


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MMsINC code: MMs00994382

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

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

InChI:

InChI=1/C23H24N4O3/c1-3-4-13-30-23(29)15-9-11-16(12-10-15)27-14-19(28)20(21(27)24)22-25-17-7-5-6-8-18(17)26(22)2/h5-12H,3-4,13-14,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2494 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -5.46012	SlogP: 3.606	Reactive groups: 1

Topological Properties
Globularity: 0.0346941	Sterimol/B1: 2.95437	Sterimol/B2: 4.05859	Sterimol/B3: 5.15138
Sterimol/B4: 5.54252	Sterimol/L: 23.7602

Surface and Volume Properties
Accessible surface: 721.206	Positive charged surface: 484.713	Negative charged surface: 236.493	Volume: 393.625
Hydrophobic surface: 551.411	Hydrophilic surface: 169.795

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.