MMsINC Database Search


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

MMsINC code: MMs00971571

Type: Ionized
Formula: C₂₂H₃₁N₄O₂+

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCC[NH+](CCCC)CC)cccc2)C

InChI:

InChI=1/C22H30N4O2/c1-5-7-13-26(6-2)14-12-23-21(27)19-15-17-20(24(19)3)16-10-8-9-11-18(16)25(4)22(17)28/h8-11,15H,5-7,12-14H2,1-4H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1349 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -3.87975	SlogP: 2.076	Reactive groups: 0

Topological Properties
Globularity: 0.0308024	Sterimol/B1: 2.81562	Sterimol/B2: 3.9827	Sterimol/B3: 4.7259
Sterimol/B4: 6.62541	Sterimol/L: 21.1458

Surface and Volume Properties
Accessible surface: 707.997	Positive charged surface: 519.901	Negative charged surface: 188.096	Volume: 399.125
Hydrophobic surface: 562.672	Hydrophilic surface: 145.325

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

Parent related molecule:

MMs00971570
CHEMDIV-ZINC04938795