MMsINC Database Search


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MMsINC code: MMs01948588

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)c2n[nH]c3c2CCCC3)cc1

InChI:

InChI=1/C19H24N4O2/c1-25-15-8-6-14(7-9-15)22-10-12-23(13-11-22)19(24)18-16-4-2-3-5-17(16)20-21-18/h6-9H,2-5,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.741 kcal/mol

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

Topological Properties
Globularity: 0.0480022	Sterimol/B1: 2.28384	Sterimol/B2: 2.63397	Sterimol/B3: 4.86235
Sterimol/B4: 6.62126	Sterimol/L: 18.9494

Surface and Volume Properties
Accessible surface: 605.113	Positive charged surface: 478.337	Negative charged surface: 126.776	Volume: 329
Hydrophobic surface: 497.082	Hydrophilic surface: 108.031

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.