MMsINC Database Search


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MMsINC code: MMs01668018

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O=C1N(c2c(N=C1C)cc(cc2)C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O)CC

InChI:

InChI=1/C24H23N3O4/c1-5-27-20-11-10-16(12-19(20)26-14(3)23(27)29)24(30)31-15(4)22(28)21-13(2)25-18-9-7-6-8-17(18)21/h6-12,15,25H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.233 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -5.83151	SlogP: 4.36342	Reactive groups: 0

Topological Properties
Globularity: 0.0696725	Sterimol/B1: 2.52893	Sterimol/B2: 3.39569	Sterimol/B3: 5.70676
Sterimol/B4: 7.51736	Sterimol/L: 20.2365

Surface and Volume Properties
Accessible surface: 706.134	Positive charged surface: 409.084	Negative charged surface: 292.674	Volume: 396
Hydrophobic surface: 534.487	Hydrophilic surface: 171.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.