MMsINC Database Search


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MMsINC code: MMs01933632

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N2C=C(C=CC2=Nc2n(Cc3ccccc3)c(cc12)C(=O)NCC(C)C)C

InChI:

InChI=1/C23H24N4O2/c1-15(2)12-24-22(28)19-11-18-21(26(19)14-17-7-5-4-6-8-17)25-20-10-9-16(3)13-27(20)23(18)29/h4-11,13,15H,12,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9594 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.47583	SlogP: 4.148	Reactive groups: 0

Topological Properties
Globularity: 0.0470053	Sterimol/B1: 2.4813	Sterimol/B2: 2.92596	Sterimol/B3: 4.41595
Sterimol/B4: 10.1812	Sterimol/L: 18.2781

Surface and Volume Properties
Accessible surface: 664.325	Positive charged surface: 401.993	Negative charged surface: 262.332	Volume: 384
Hydrophobic surface: 534.352	Hydrophilic surface: 129.973

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.