MMsINC Database Search


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MMsINC code: MMs00899149

Type: Ionized
Formula: C₁₇H₃₀N₃O₂+

SMILES:

O=C1N(C(CC1)C(=O)NCCC[NH+]1CCCC1)C1CCCC1

InChI:

InChI=1/C17H29N3O2/c21-16-9-8-15(20(16)14-6-1-2-7-14)17(22)18-10-5-13-19-11-3-4-12-19/h14-15H,1-13H2,(H,18,22)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4721 kcal/mol

Physical Properties
Molecular Weight: 308.446 g/mol	logS: -1.64579	SlogP: 0.105	Reactive groups: 0

Topological Properties
Globularity: 0.0974437	Sterimol/B1: 2.42552	Sterimol/B2: 3.97488	Sterimol/B3: 4.62709
Sterimol/B4: 7.23076	Sterimol/L: 17.6063

Surface and Volume Properties
Accessible surface: 599.928	Positive charged surface: 491.415	Negative charged surface: 108.513	Volume: 322.75
Hydrophobic surface: 515.582	Hydrophilic surface: 84.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00899148
CHEMDIV-ZINC02964891