MMsINC Database Search


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

MMsINC code: MMs02384269

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

O(C)c1cc(NCCC2[NH2+]CCCC2)c2ncccc2c1OC

InChI:

InChI=1/C18H25N3O2/c1-22-16-12-15(20-11-8-13-6-3-4-9-19-13)17-14(18(16)23-2)7-5-10-21-17/h5,7,10,12-13,19-20H,3-4,6,8-9,11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8715 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -2.56911	SlogP: 2.1699	Reactive groups: 0

Topological Properties
Globularity: 0.0393032	Sterimol/B1: 2.46338	Sterimol/B2: 3.3307	Sterimol/B3: 3.53121
Sterimol/B4: 9.82551	Sterimol/L: 17.2949

Surface and Volume Properties
Accessible surface: 607.188	Positive charged surface: 516.163	Negative charged surface: 86.1755	Volume: 327.125
Hydrophobic surface: 534.214	Hydrophilic surface: 72.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02384268
NCID-ZINC04366576