MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00327088

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(Nc1cc2CCCc2cc1)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H22N4O/c24-18(22-17-6-5-14-3-1-4-16(14)13-17)15-7-11-23(12-8-15)19-20-9-2-10-21-19/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9559 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -4.4832	SlogP: 2.82034	Reactive groups: 0

Topological Properties
Globularity: 0.0198705	Sterimol/B1: 2.90288	Sterimol/B2: 3.2725	Sterimol/B3: 3.42793
Sterimol/B4: 4.86729	Sterimol/L: 19.7472

Surface and Volume Properties
Accessible surface: 594.437	Positive charged surface: 452.989	Negative charged surface: 141.448	Volume: 321
Hydrophobic surface: 527.927	Hydrophilic surface: 66.51

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.