MMsINC Database Search


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MMsINC code: MMs02673636

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)NCC)cc1)NCC

InChI:

InChI=1/C19H24N4O2/c1-3-20-18(24)22-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)23-19(25)21-4-2/h5-12H,3-4,13H2,1-2H3,(H2,20,22,24)(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.474 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -4.2423	SlogP: 3.56017	Reactive groups: 0

Topological Properties
Globularity: 0.0444863	Sterimol/B1: 2.52274	Sterimol/B2: 4.09707	Sterimol/B3: 4.25025
Sterimol/B4: 6.69199	Sterimol/L: 22.871

Surface and Volume Properties
Accessible surface: 659.513	Positive charged surface: 462.042	Negative charged surface: 197.471	Volume: 343
Hydrophobic surface: 481.99	Hydrophilic surface: 177.523

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.