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MMsINC code: MMs00418267

Type: Ionized
Formula: C₁₀H₂₁N₂O₂+

SMILES:

O(CC[NH2+]C(C(=O)N1CCCC1)C)C

InChI:

InChI=1/C10H20N2O2/c1-9(11-5-8-14-2)10(13)12-6-3-4-7-12/h9,11H,3-8H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7199 kcal/mol

Physical Properties
Molecular Weight: 201.29 g/mol	logS: -0.4219	SlogP: -0.7929	Reactive groups: 0

Topological Properties
Globularity: 0.0919486	Sterimol/B1: 2.15681	Sterimol/B2: 3.20253	Sterimol/B3: 3.6603
Sterimol/B4: 6.71254	Sterimol/L: 13.5084

Surface and Volume Properties
Accessible surface: 455.123	Positive charged surface: 390.136	Negative charged surface: 64.9869	Volume: 215.625
Hydrophobic surface: 383.981	Hydrophilic surface: 71.142

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00418266
ASINEX-ZINC04969273