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COMGENEX-ZINC06690351

MMsINC code: MMs01185682

Type: Ionized
Formula: C₂₀H₂₆N₃O₃-

SMILES:

O=C(NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C20H27N3O3/c1-3-13(2)23-17-9-8-15(20(25)26)12-16(17)22-18(23)10-11-21-19(24)14-6-4-5-7-14/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,21,24)(H,25,26)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7918 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.16335	SlogP: 2.31517	Reactive groups: 0

Topological Properties
Globularity: 0.0648087	Sterimol/B1: 2.23377	Sterimol/B2: 2.45943	Sterimol/B3: 5.03579
Sterimol/B4: 8.17494	Sterimol/L: 18.426

Surface and Volume Properties
Accessible surface: 624.28	Positive charged surface: 413.32	Negative charged surface: 210.96	Volume: 355.875
Hydrophobic surface: 449.859	Hydrophilic surface: 174.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs01185681
COMGENEX-ZINC06690351