MMsINC Database Search


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

MMsINC code: MMs00771779

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC(C)c1ccccc1

InChI:

InChI=1/C18H22N4O2/c1-14(15-5-3-2-4-6-15)20-17-13-16(7-8-18(17)22(23)24)21-11-9-19-10-12-21/h2-8,13-14,19-20H,9-12H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.703 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -3.88548	SlogP: 2.2468	Reactive groups: 0

Topological Properties
Globularity: 0.0902228	Sterimol/B1: 2.26426	Sterimol/B2: 3.39282	Sterimol/B3: 6.10473
Sterimol/B4: 7.75266	Sterimol/L: 16.3954

Surface and Volume Properties
Accessible surface: 592.185	Positive charged surface: 392.641	Negative charged surface: 199.545	Volume: 326.625
Hydrophobic surface: 435.075	Hydrophilic surface: 157.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00771778
CHEMBRIDGE-ZINC04562387