MMsINC Database Search


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MMsINC code: MMs01160549

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NC(C)(C)C)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.742 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.86568	SlogP: 2.6902	Reactive groups: 0

Topological Properties
Globularity: 0.0910447	Sterimol/B1: 2.68886	Sterimol/B2: 2.95712	Sterimol/B3: 4.17328
Sterimol/B4: 9.19432	Sterimol/L: 16.1125

Surface and Volume Properties
Accessible surface: 596.672	Positive charged surface: 420.163	Negative charged surface: 176.509	Volume: 341.25
Hydrophobic surface: 466.082	Hydrophilic surface: 130.59

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.