MMsINC Database Search


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MMsINC code: MMs02231913

Type: Neutral
Formula: C₁₁H₂₃N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCCN)C(C)C

InChI:

InChI=1/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5422 kcal/mol

Physical Properties
Molecular Weight: 245.323 g/mol	logS: -0.47773	SlogP: -0.3319	Reactive groups: 0

Topological Properties
Globularity: 0.0400156	Sterimol/B1: 2.75065	Sterimol/B2: 2.85335	Sterimol/B3: 3.06773
Sterimol/B4: 6.57767	Sterimol/L: 16.0764

Surface and Volume Properties
Accessible surface: 502.057	Positive charged surface: 378.818	Negative charged surface: 123.239	Volume: 245.875
Hydrophobic surface: 242.797	Hydrophilic surface: 259.26

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02231914
NCID-ZINC01572037