MMsINC Database Search


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MMsINC code: MMs00780656

Type: Ionized
Formula: C₁₄H₂₉N₂O+

SMILES:

O=C(NCC(C)C)C1CC[NH+](CC1)CC(C)C

InChI:

InChI=1/C14H28N2O/c1-11(2)9-15-14(17)13-5-7-16(8-6-13)10-12(3)4/h11-13H,5-10H2,1-4H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.61555 kcal/mol

Physical Properties
Molecular Weight: 241.399 g/mol	logS: -1.40697	SlogP: 0.7095	Reactive groups: 0

Topological Properties
Globularity: 0.052479	Sterimol/B1: 2.65945	Sterimol/B2: 3.29427	Sterimol/B3: 3.40039
Sterimol/B4: 4.85339	Sterimol/L: 17.1792

Surface and Volume Properties
Accessible surface: 532.389	Positive charged surface: 428.549	Negative charged surface: 103.839	Volume: 278.25
Hydrophobic surface: 406.946	Hydrophilic surface: 125.443

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:

MMs00780655
CHEMBRIDGE-ZINC04725475