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PUBCHEM-ZINC05985223

MMsINC code: MMs03477609

Type: Ionized
Formula: C₂₃H₃₅N₃O₂+2

SMILES:

O(CC[NH+](CC)CC)c1cc2c(cc1OC)CC[NH2+]C2c1ncc(cc1)CC

InChI:

InChI=1/C23H33N3O2/c1-5-17-8-9-20(25-16-17)23-19-15-22(28-13-12-26(6-2)7-3)21(27-4)14-18(19)10-11-24-23/h8-9,14-16,23-24H,5-7,10-13H2,1-4H3/p+2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4011 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.552 g/mol	logS: -3.25191	SlogP: 1.26044	Reactive groups: 0

Topological Properties
Globularity: 0.0931052	Sterimol/B1: 2.51755	Sterimol/B2: 2.62546	Sterimol/B3: 5.03875
Sterimol/B4: 11.4014	Sterimol/L: 14.5957

Surface and Volume Properties
Accessible surface: 701.306	Positive charged surface: 577.259	Negative charged surface: 124.047	Volume: 415.125
Hydrophobic surface: 576.342	Hydrophilic surface: 124.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs03477608
PUBCHEM-ZINC05985223