MMsINC Database Search


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MMsINC code: MMs01183859

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N(Cc2c1cccc2)CC(=O)N(C(C)c1ccccc1)Cc1nccn1C

InChI:

InChI=1/C23H24N4O2/c1-17(18-8-4-3-5-9-18)27(15-21-24-12-13-25(21)2)22(28)16-26-14-19-10-6-7-11-20(19)23(26)29/h3-13,17H,14-16H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.583 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -3.80706	SlogP: 4.1534	Reactive groups: 0

Topological Properties
Globularity: 0.114335	Sterimol/B1: 2.2129	Sterimol/B2: 5.80378	Sterimol/B3: 6.43856
Sterimol/B4: 7.60301	Sterimol/L: 15.5175

Surface and Volume Properties
Accessible surface: 651.711	Positive charged surface: 424.326	Negative charged surface: 227.384	Volume: 382.125
Hydrophobic surface: 554.604	Hydrophilic surface: 97.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.