MMsINC Database Search


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MMsINC code: MMs01149311

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NC(CC)C)c1nccnc1

InChI:

InChI=1/C19H24N4O2/c1-3-15(2)22-18(24)9-12-23(14-16-7-5-4-6-8-16)19(25)17-13-20-10-11-21-17/h4-8,10-11,13,15H,3,9,12,14H2,1-2H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5495 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.74024	SlogP: 2.6902	Reactive groups: 0

Topological Properties
Globularity: 0.067252	Sterimol/B1: 3.23289	Sterimol/B2: 3.76298	Sterimol/B3: 5.55709
Sterimol/B4: 5.95925	Sterimol/L: 16.3124

Surface and Volume Properties
Accessible surface: 610.599	Positive charged surface: 428.121	Negative charged surface: 182.477	Volume: 344.75
Hydrophobic surface: 486.495	Hydrophilic surface: 124.104

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.