MMsINC Database Search


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MMsINC code: MMs01059965

Type: Ionized
Formula: C₂₀H₃₀N₃O+

SMILES:

O=C(NCCC[NH+]1CCCC1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C20H29N3O/c1-4-23-16(3)15(2)18-14-17(8-9-19(18)23)20(24)21-10-7-13-22-11-5-6-12-22/h8-9,14H,4-7,10-13H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5753 kcal/mol

Physical Properties
Molecular Weight: 328.48 g/mol	logS: -3.14364	SlogP: 2.34304	Reactive groups: 0

Topological Properties
Globularity: 0.0390693	Sterimol/B1: 2.41589	Sterimol/B2: 3.00823	Sterimol/B3: 4.99876
Sterimol/B4: 7.79124	Sterimol/L: 19.5607

Surface and Volume Properties
Accessible surface: 652.412	Positive charged surface: 485.841	Negative charged surface: 161.153	Volume: 355.25
Hydrophobic surface: 551.958	Hydrophilic surface: 100.454

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:

MMs01059964
CHEMDIV-ZINC06912729