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MMsINC code: MMs01022568

Type: Ionized
Formula: C₂₀H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H29N3O2/c1-22-16-17(18-7-2-3-8-19(18)22)6-4-9-20(24)21-10-5-11-23-12-14-25-15-13-23/h2-3,7-8,16H,4-6,9-15H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7415 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -2.22683	SlogP: 1.28157	Reactive groups: 0

Topological Properties
Globularity: 0.0423939	Sterimol/B1: 2.34569	Sterimol/B2: 3.80548	Sterimol/B3: 5.45991
Sterimol/B4: 6.2677	Sterimol/L: 20.347

Surface and Volume Properties
Accessible surface: 680.64	Positive charged surface: 541.158	Negative charged surface: 135.187	Volume: 362.875
Hydrophobic surface: 575.841	Hydrophilic surface: 104.799

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

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:

MMs01022567
CHEMDIV-ZINC06782658