MMsINC Database Search


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

MMsINC code: MMs01151493

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C1N(CCC)C(=Nc2c1cccc2)C(NCCCC)CC

InChI:

InChI=1/C18H27N3O/c1-4-7-12-19-15(6-3)17-20-16-11-9-8-10-14(16)18(22)21(17)13-5-2/h8-11,15,19H,4-7,12-13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7577 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -3.95456	SlogP: 3.7507	Reactive groups: 0

Topological Properties
Globularity: 0.171332	Sterimol/B1: 2.19659	Sterimol/B2: 3.64241	Sterimol/B3: 6.55154
Sterimol/B4: 6.59539	Sterimol/L: 16.6941

Surface and Volume Properties
Accessible surface: 584.128	Positive charged surface: 400.605	Negative charged surface: 183.523	Volume: 322.375
Hydrophobic surface: 468.914	Hydrophilic surface: 115.214

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

MMs01151494
COMGENEX-ZINC04606495