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CHEMDIV-ZINC03895659

MMsINC code: MMs00917528

Type: Ionized
Formula: C₂₀H₄₀N₃O₂+

SMILES:

O=C(NC(C(C)C)C(=O)NCC[NH+](CCCC)C)C1CCC(CC1)C

InChI:

InChI=1/C20H39N3O2/c1-6-7-13-23(5)14-12-21-20(25)18(15(2)3)22-19(24)17-10-8-16(4)9-11-17/h15-18H,6-14H2,1-5H3,(H,21,25)(H,22,24)/p+1/t16-,17-,18-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7925 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.559 g/mol	logS: -3.95387	SlogP: 1.3845	Reactive groups: 0

Topological Properties
Globularity: 0.0285558	Sterimol/B1: 2.54527	Sterimol/B2: 4.15744	Sterimol/B3: 4.46606
Sterimol/B4: 7.1719	Sterimol/L: 21.6781

Surface and Volume Properties
Accessible surface: 712.276	Positive charged surface: 578.627	Negative charged surface: 133.649	Volume: 397.375
Hydrophobic surface: 550.424	Hydrophilic surface: 161.852

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:

MMs00917527
CHEMDIV-ZINC03895659