MMsINC Database Search


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MMsINC code: MMs00414788

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1c(cccc1C)CC)C1CCN(CC1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7665 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.95834	SlogP: 3.20249	Reactive groups: 0

Topological Properties
Globularity: 0.0534263	Sterimol/B1: 2.47143	Sterimol/B2: 3.34946	Sterimol/B3: 3.42195
Sterimol/B4: 7.97169	Sterimol/L: 18.1209

Surface and Volume Properties
Accessible surface: 587.949	Positive charged surface: 431.406	Negative charged surface: 156.543	Volume: 329
Hydrophobic surface: 508.401	Hydrophilic surface: 79.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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.