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CHEMDIV-ZINC05182644

MMsINC code: MMs00994207

Type: Ionized
Formula: C₂₄H₃₅N₂O₃+

SMILES:

o1c2c(c(C(=O)NC3CCCCC3)c1C)c(C[NH+]1CCCCC1CC)c(O)cc2

InChI:

InChI=1/C24H34N2O3/c1-3-18-11-7-8-14-26(18)15-19-20(27)12-13-21-23(19)22(16(2)29-21)24(28)25-17-9-5-4-6-10-17/h12-13,17-18,27H,3-11,14-15H2,1-2H3,(H,25,28)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2141 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.555 g/mol	logS: -5.52911	SlogP: 4.12312	Reactive groups: 0

Topological Properties
Globularity: 0.12707	Sterimol/B1: 2.57247	Sterimol/B2: 2.61841	Sterimol/B3: 7.5088
Sterimol/B4: 9.94132	Sterimol/L: 15.3257

Surface and Volume Properties
Accessible surface: 688.529	Positive charged surface: 517.855	Negative charged surface: 165.568	Volume: 412.5
Hydrophobic surface: 602.492	Hydrophilic surface: 86.037

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00994206
CHEMDIV-ZINC05182644