MMsINC Database Search


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MMsINC code: MMs01136724

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(C)C)C)CC1)c1ccc(cc1)CC

InChI:

InChI=1/C19H24N4O/c1-5-14-6-8-15(9-7-14)19(24)23-11-10-17-16(12-23)18(22(3)4)21-13(2)20-17/h6-9H,5,10-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.513 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.65267	SlogP: 2.87826	Reactive groups: 0

Topological Properties
Globularity: 0.138034	Sterimol/B1: 2.85503	Sterimol/B2: 3.06288	Sterimol/B3: 5.20713
Sterimol/B4: 7.64096	Sterimol/L: 15.1501

Surface and Volume Properties
Accessible surface: 588.626	Positive charged surface: 437.957	Negative charged surface: 150.669	Volume: 333.5
Hydrophobic surface: 512.126	Hydrophilic surface: 76.5

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.