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IBS-ZINC01785119

MMsINC code: MMs01774716

Type: Neutral
Formula: C₇H₁₆N₂O₂

SMILES:

O(C(=O)C(N)CCCCN)C

InChI:

InChI=1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4117 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.217 g/mol	logS: 0.01326	SlogP: -0.3843	Reactive groups: 0

Topological Properties
Globularity: 0.0600214	Sterimol/B1: 2.32175	Sterimol/B2: 2.83441	Sterimol/B3: 2.87267
Sterimol/B4: 5.40614	Sterimol/L: 13.5947

Surface and Volume Properties
Accessible surface: 398.343	Positive charged surface: 333.695	Negative charged surface: 64.6485	Volume: 168.25
Hydrophobic surface: 241.072	Hydrophilic surface: 157.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01774717
IBS-ZINC01785119