MMsINC Database Search


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MMsINC code: MMs00767108

Type: Ionized
Formula: C₁₉H₃₀N₃O+

SMILES:

O=C(NC1CCCCC1)N1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C19H29N3O/c23-19(20-18-9-5-2-6-10-18)22-15-13-21(14-16-22)12-11-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4719 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -2.82119	SlogP: 1.47187	Reactive groups: 0

Topological Properties
Globularity: 0.0474619	Sterimol/B1: 3.09294	Sterimol/B2: 3.39224	Sterimol/B3: 3.69895
Sterimol/B4: 6.15265	Sterimol/L: 19.7183

Surface and Volume Properties
Accessible surface: 626.447	Positive charged surface: 485.285	Negative charged surface: 141.162	Volume: 341.75
Hydrophobic surface: 567.476	Hydrophilic surface: 58.971

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

MMs00767107
CHEMBRIDGE-ZINC04271659