MMsINC Database Search


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

MMsINC code: MMs03236498

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(C(n1nnc2c1cccc2)c1ccccc1)C(CCCCC)C=C

InChI:

InChI=1/C21H25N3O/c1-3-5-7-14-18(4-2)25-21(17-12-8-6-9-13-17)24-20-16-11-10-15-19(20)22-23-24/h4,6,8-13,15-16,18,21H,2-3,5,7,14H2,1H3/t18-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1126 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.41281	SlogP: 5.2252	Reactive groups: 0

Topological Properties
Globularity: 0.174191	Sterimol/B1: 4.08884	Sterimol/B2: 4.77199	Sterimol/B3: 4.93264
Sterimol/B4: 7.83052	Sterimol/L: 15.112

Surface and Volume Properties
Accessible surface: 613.538	Positive charged surface: 368.533	Negative charged surface: 245.005	Volume: 354.5
Hydrophobic surface: 495.817	Hydrophilic surface: 117.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.