MMsINC Database Search


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

MMsINC code: MMs00414905

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(NCCc1ccccc1)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H26N4O/c1-15-14-16(2)23-20(22-15)24-12-9-18(10-13-24)19(25)21-11-8-17-6-4-3-5-7-17/h3-7,14,18H,8-13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2743 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -3.75447	SlogP: 2.66871	Reactive groups: 0

Topological Properties
Globularity: 0.0245566	Sterimol/B1: 2.3134	Sterimol/B2: 3.05357	Sterimol/B3: 3.76503
Sterimol/B4: 7.17458	Sterimol/L: 20.7371

Surface and Volume Properties
Accessible surface: 653.132	Positive charged surface: 461.504	Negative charged surface: 191.628	Volume: 349.875
Hydrophobic surface: 588.613	Hydrophilic surface: 64.519

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.