MMsINC Database Search


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

MMsINC code: MMs01157795

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C1N(c2cc(ccc2C)C)C(=Nc2c1cccc2)C(NCC)C

InChI:

InChI=1/C20H23N3O/c1-5-21-15(4)19-22-17-9-7-6-8-16(17)20(24)23(19)18-12-13(2)10-11-14(18)3/h6-12,15,21H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.496 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.96507	SlogP: 3.99184	Reactive groups: 0

Topological Properties
Globularity: 0.266094	Sterimol/B1: 2.3463	Sterimol/B2: 3.3834	Sterimol/B3: 5.31769
Sterimol/B4: 8.64992	Sterimol/L: 14.0565

Surface and Volume Properties
Accessible surface: 576.569	Positive charged surface: 354.29	Negative charged surface: 222.279	Volume: 332
Hydrophobic surface: 491.495	Hydrophilic surface: 85.074

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

MMs01157796
COMGENEX-ZINC04753382