MMsINC Database Search


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MMsINC code: MMs00343201

Type: Neutral
Formula: C₁₂H₂₃N₃O₂

SMILES:

O=C(NCC1N(CCC1)CC)C(=O)NC(C)C

InChI:

InChI=1/C12H23N3O2/c1-4-15-7-5-6-10(15)8-13-11(16)12(17)14-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)(H,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9275 kcal/mol

Physical Properties
Molecular Weight: 241.335 g/mol	logS: -1.36758	SlogP: 0.1115	Reactive groups: 0

Topological Properties
Globularity: 0.0482847	Sterimol/B1: 2.51638	Sterimol/B2: 3.23385	Sterimol/B3: 3.81451
Sterimol/B4: 6.32158	Sterimol/L: 15.4761

Surface and Volume Properties
Accessible surface: 511.901	Positive charged surface: 379.583	Negative charged surface: 132.319	Volume: 251.625
Hydrophobic surface: 350.833	Hydrophilic surface: 161.068

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00343202
ASINEX-ZINC04497871