MMsINC Database Search


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MMsINC code: MMs01005860

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C19H22N4O2/c1-3-13-23-17(21-15-8-6-12-20-19(15)23)10-11-18(24)22-14-7-4-5-9-16(14)25-2/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5264 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -4.00207	SlogP: 3.68757	Reactive groups: 0

Topological Properties
Globularity: 0.044357	Sterimol/B1: 2.31305	Sterimol/B2: 2.48819	Sterimol/B3: 4.30371
Sterimol/B4: 8.96442	Sterimol/L: 17.5609

Surface and Volume Properties
Accessible surface: 631.884	Positive charged surface: 455.017	Negative charged surface: 176.868	Volume: 335.625
Hydrophobic surface: 531.683	Hydrophilic surface: 100.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.