MMsINC Database Search


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MMsINC code: MMs00483159

Type: Neutral
Formula: C₁₀H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C10H21N3O4/c1-6(14)8(10(16)17)13-9(15)7(12)4-2-3-5-11/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0766 kcal/mol

Physical Properties
Molecular Weight: 247.295 g/mol	logS: 0.12835	SlogP: -1.6071	Reactive groups: 0

Topological Properties
Globularity: 0.052272	Sterimol/B1: 2.86948	Sterimol/B2: 3.11759	Sterimol/B3: 3.35402
Sterimol/B4: 6.60131	Sterimol/L: 14.9311

Surface and Volume Properties
Accessible surface: 495.853	Positive charged surface: 367.825	Negative charged surface: 128.028	Volume: 237.25
Hydrophobic surface: 205.808	Hydrophilic surface: 290.045

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00483160
BACHEM-ZINC02392314