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MMsINC code: MMs01172122

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

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

InChI:

InChI=1/C19H24N4O2/c1-2-3-10-22-18(24)9-13-23(15-16-7-5-4-6-8-16)19(25)17-14-20-11-12-21-17/h4-8,11-12,14H,2-3,9-10,13,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8922 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.92825	SlogP: 2.6918	Reactive groups: 0

Topological Properties
Globularity: 0.0558405	Sterimol/B1: 3.49051	Sterimol/B2: 3.52458	Sterimol/B3: 4.33111
Sterimol/B4: 7.71084	Sterimol/L: 18.6423

Surface and Volume Properties
Accessible surface: 625.961	Positive charged surface: 456.117	Negative charged surface: 169.844	Volume: 343.5
Hydrophobic surface: 510.938	Hydrophilic surface: 115.023

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.