MMsINC Database Search


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MMsINC code: MMs00343157

Type: Neutral
Formula: C₁₂H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C12H23N3O2/c1-3-7-13-11(16)12(17)14-9-10-6-5-8-15(10)4-2/h10H,3-9H2,1-2H3,(H,13,16)(H,14,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8197 kcal/mol

Physical Properties
Molecular Weight: 241.335 g/mol	logS: -1.24214	SlogP: 0.1131	Reactive groups: 0

Topological Properties
Globularity: 0.0383097	Sterimol/B1: 3.12585	Sterimol/B2: 3.18261	Sterimol/B3: 4.49906
Sterimol/B4: 4.69677	Sterimol/L: 16.7576

Surface and Volume Properties
Accessible surface: 519.27	Positive charged surface: 398.643	Negative charged surface: 120.627	Volume: 252.375
Hydrophobic surface: 381.246	Hydrophilic surface: 138.024

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

MMs00343158
ASINEX-ZINC04497839