MMsINC Database Search


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MMsINC code: MMs02797358

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C19H24N4O/c1-13-10-14(2)17(15(3)11-13)22-18(24)16-6-4-9-23(12-16)19-20-7-5-8-21-19/h5,7-8,10-11,16H,4,6,9,12H2,1-3H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2382 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.91704	SlogP: 3.25696	Reactive groups: 0

Topological Properties
Globularity: 0.0355529	Sterimol/B1: 2.55041	Sterimol/B2: 3.42296	Sterimol/B3: 4.09279
Sterimol/B4: 6.32774	Sterimol/L: 17.0872

Surface and Volume Properties
Accessible surface: 594.303	Positive charged surface: 434.174	Negative charged surface: 160.129	Volume: 330.625
Hydrophobic surface: 543.045	Hydrophilic surface: 51.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.