MMsINC Database Search


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

MMsINC code: MMs01160458

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C20H23N3O/c1-4-17(21-5-2)19-22-18-9-7-6-8-16(18)20(24)23(19)15-12-10-14(3)11-13-15/h6-13,17,21H,4-5H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5581 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -4.98198	SlogP: 3.04732	Reactive groups: 0

Topological Properties
Globularity: 0.16529	Sterimol/B1: 2.53153	Sterimol/B2: 3.65358	Sterimol/B3: 6.03134
Sterimol/B4: 8.67795	Sterimol/L: 15.1554

Surface and Volume Properties
Accessible surface: 592.345	Positive charged surface: 386.198	Negative charged surface: 206.147	Volume: 336.625
Hydrophobic surface: 503.141	Hydrophilic surface: 89.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01160457
COMGENEX-ZINC04781906