MMsINC Database Search


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MMsINC code: MMs01143137

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NCC(C)C)c1nccnc1

InChI:

InChI=1/C19H24N4O2/c1-15(2)12-22-18(24)8-11-23(14-16-6-4-3-5-7-16)19(25)17-13-20-9-10-21-17/h3-7,9-10,13,15H,8,11-12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.03 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.6148	SlogP: 2.5477	Reactive groups: 0

Topological Properties
Globularity: 0.0646182	Sterimol/B1: 3.12522	Sterimol/B2: 3.91257	Sterimol/B3: 5.43123
Sterimol/B4: 6.3515	Sterimol/L: 17.3545

Surface and Volume Properties
Accessible surface: 620.734	Positive charged surface: 440.57	Negative charged surface: 180.163	Volume: 343.125
Hydrophobic surface: 492.522	Hydrophilic surface: 128.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.