MMsINC Database Search


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MMsINC code: MMs00279364

Type: Neutral
Formula: C₁₁H₂₁N₃O₂

SMILES:

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

InChI:

InChI=1/C11H21N3O2/c1-3-12-10(15)11(16)13-8-9-6-5-7-14(9)4-2/h9H,3-8H2,1-2H3,(H,12,15)(H,13,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7961 kcal/mol

Physical Properties
Molecular Weight: 227.308 g/mol	logS: -1.04037	SlogP: -0.277	Reactive groups: 0

Topological Properties
Globularity: 0.0489233	Sterimol/B1: 2.80166	Sterimol/B2: 3.5073	Sterimol/B3: 4.01028
Sterimol/B4: 5.2572	Sterimol/L: 15.4616

Surface and Volume Properties
Accessible surface: 484.507	Positive charged surface: 370.534	Negative charged surface: 113.973	Volume: 233.875
Hydrophobic surface: 348.914	Hydrophilic surface: 135.593

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

MMs00279365
ASINEX-ZINC02852701