MMsINC Database Search


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MMsINC code: MMs02358632

Type: Neutral
Formula: C₁₁H₂₃N₃O₃

SMILES:

OC(=O)C(N)CCCCNC(=O)C(N)C(C)C

InChI:

InChI=1/C11H23N3O3/c1-7(2)9(13)10(15)14-6-4-3-5-8(12)11(16)17/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)=47.5232 kcal/mol

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

Topological Properties
Globularity: 0.0351748	Sterimol/B1: 2.3666	Sterimol/B2: 2.7008	Sterimol/B3: 3.1509
Sterimol/B4: 5.54896	Sterimol/L: 16.2613

Surface and Volume Properties
Accessible surface: 506.859	Positive charged surface: 365.214	Negative charged surface: 141.644	Volume: 246.625
Hydrophobic surface: 238.152	Hydrophilic surface: 268.707

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

MMs02358633
NCID-ZINC01737894