MMsINC Database Search


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MMsINC code: MMs01328746

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H24N4O/c1-19(2,3)16-7-5-15(6-8-16)17(24)22-11-13-23(14-12-22)18-20-9-4-10-21-18/h4-10H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.9 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.81979	SlogP: 2.7365	Reactive groups: 0

Topological Properties
Globularity: 0.0738314	Sterimol/B1: 2.77925	Sterimol/B2: 3.52028	Sterimol/B3: 3.92675
Sterimol/B4: 7.37449	Sterimol/L: 17.1772

Surface and Volume Properties
Accessible surface: 589.28	Positive charged surface: 435.455	Negative charged surface: 153.825	Volume: 329.875
Hydrophobic surface: 472.45	Hydrophilic surface: 116.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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.