MMsINC Database Search


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

MMsINC code: MMs01183805

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N(Cc1[nH]ccn1)CCCc1ccccc1)CCc1cccnc1

InChI:

InChI=1/C21H24N4O/c26-21(11-10-19-8-4-12-22-16-19)25(17-20-23-13-14-24-20)15-5-9-18-6-2-1-3-7-18/h1-4,6-8,12-14,16H,5,9-11,15,17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9572 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -2.34535	SlogP: 3.66524	Reactive groups: 0

Topological Properties
Globularity: 0.0599784	Sterimol/B1: 2.92569	Sterimol/B2: 3.29016	Sterimol/B3: 4.26757
Sterimol/B4: 9.08047	Sterimol/L: 17.9264

Surface and Volume Properties
Accessible surface: 657.468	Positive charged surface: 447.929	Negative charged surface: 209.54	Volume: 359.375
Hydrophobic surface: 559.529	Hydrophilic surface: 97.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.