MMsINC Database Search


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MMsINC code: MMs01953175

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)C1CCCC1)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.73 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.60475	SlogP: 2.37654	Reactive groups: 0

Topological Properties
Globularity: 0.107645	Sterimol/B1: 2.51963	Sterimol/B2: 2.69735	Sterimol/B3: 5.94427
Sterimol/B4: 7.46193	Sterimol/L: 15.7435

Surface and Volume Properties
Accessible surface: 576.215	Positive charged surface: 393.185	Negative charged surface: 183.03	Volume: 330
Hydrophobic surface: 446.592	Hydrophilic surface: 129.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.