MMsINC Database Search


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MMsINC code: MMs01149310

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6911 kcal/mol

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

Topological Properties
Globularity: 0.0853006	Sterimol/B1: 2.34545	Sterimol/B2: 2.87887	Sterimol/B3: 4.45152
Sterimol/B4: 9.52021	Sterimol/L: 16.0993

Surface and Volume Properties
Accessible surface: 611.288	Positive charged surface: 432.737	Negative charged surface: 178.551	Volume: 345.25
Hydrophobic surface: 485.93	Hydrophilic surface: 125.358

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.