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CHEMDIV-ZINC03895883

MMsINC code: MMs00917648

Type: Ionized
Formula: C₂₀H₃₈N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)C(NC(=O)C1CCC(CC1)C)CC(C)C

InChI:

InChI=1/C20H37N3O3/c1-15(2)14-18(22-19(24)17-6-4-16(3)5-7-17)20(25)21-8-9-23-10-12-26-13-11-23/h15-18H,4-14H2,1-3H3,(H,21,25)(H,22,24)/p+1/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1032 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.542 g/mol	logS: -4.02982	SlogP: 0.3749	Reactive groups: 0

Topological Properties
Globularity: 0.0613166	Sterimol/B1: 3.26846	Sterimol/B2: 4.37984	Sterimol/B3: 4.75789
Sterimol/B4: 5.90712	Sterimol/L: 19.5709

Surface and Volume Properties
Accessible surface: 688.693	Positive charged surface: 567.326	Negative charged surface: 121.367	Volume: 392.875
Hydrophobic surface: 538.488	Hydrophilic surface: 150.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00917647
CHEMDIV-ZINC03895883