MMsINC Database Search


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MMsINC code: MMs01948733

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)c1n[nH]c2c1CCCC2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.358 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.02376	SlogP: 2.25944	Reactive groups: 0

Topological Properties
Globularity: 0.0837949	Sterimol/B1: 2.52877	Sterimol/B2: 4.10749	Sterimol/B3: 4.2677
Sterimol/B4: 7.18951	Sterimol/L: 17.4367

Surface and Volume Properties
Accessible surface: 600.824	Positive charged surface: 482.97	Negative charged surface: 117.854	Volume: 330.125
Hydrophobic surface: 502.006	Hydrophilic surface: 98.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.