MMsINC Database Search


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MMsINC code: MMs03201560

Type: Neutral
Formula: C₁₀H₂₃N₃O₂

SMILES:

OC(=O)C(N)CCCCNCCCCN

InChI:

InChI=1/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2677 kcal/mol

Physical Properties
Molecular Weight: 217.313 g/mol	logS: 0.25511	SlogP: -0.1029	Reactive groups: 0

Topological Properties
Globularity: 0.0273218	Sterimol/B1: 2.58123	Sterimol/B2: 3.0855	Sterimol/B3: 3.30428
Sterimol/B4: 3.64567	Sterimol/L: 18.1886

Surface and Volume Properties
Accessible surface: 507.823	Positive charged surface: 413.153	Negative charged surface: 94.6706	Volume: 232.625
Hydrophobic surface: 277.419	Hydrophilic surface: 230.404

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03201561
PUBCHEM-ZINC05113207