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COMGENEX-ZINC06833348

MMsINC code: MMs01212647

Type: Ionized
Formula: C₂₂H₃₄N₃O₄+

SMILES:

O1CC(N(C(=O)c2cc(OC)ccc2)C12CCC(CC2)C)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C22H33N3O4/c1-16-8-10-22(11-9-16)25(21(27)17-6-5-7-18(14-17)28-4)19(15-29-22)20(26)23-12-13-24(2)3/h5-7,14,16,19H,8-13,15H2,1-4H3,(H,23,26)/p+1/t16-,19-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3626 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -3.85527	SlogP: 0.7033	Reactive groups: 0

Topological Properties
Globularity: 0.155297	Sterimol/B1: 2.29775	Sterimol/B2: 5.07356	Sterimol/B3: 6.65409
Sterimol/B4: 7.03305	Sterimol/L: 16.7641

Surface and Volume Properties
Accessible surface: 674.445	Positive charged surface: 559.085	Negative charged surface: 115.361	Volume: 413.875
Hydrophobic surface: 549.669	Hydrophilic surface: 124.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01212646
COMGENEX-ZINC06833348