MMsINC Database Search


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

MMsINC code: MMs00847994

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C(Nc1ccccc1)N(C(C)c1ccncc1)CCN(C)C

InChI:

InChI=1/C18H24N4O/c1-15(16-9-11-19-12-10-16)22(14-13-21(2)3)18(23)20-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5045 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -2.05706	SlogP: 3.3338	Reactive groups: 0

Topological Properties
Globularity: 0.210974	Sterimol/B1: 2.35625	Sterimol/B2: 6.2181	Sterimol/B3: 6.46205
Sterimol/B4: 6.9668	Sterimol/L: 13.1461

Surface and Volume Properties
Accessible surface: 571.309	Positive charged surface: 423.99	Negative charged surface: 147.319	Volume: 323.5
Hydrophobic surface: 517.396	Hydrophilic surface: 53.913

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00847995
CHEMDIV-ZINC00263875