MMsINC Database Search


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MMsINC code: MMs02236612

Type: Neutral
Formula: C₁₂H₂₄N₄O₂

SMILES:

O=C1NC(CCCCN)C(=O)NC1CCCCN

InChI:

InChI=1/C12H24N4O2/c13-7-3-1-5-9-11(17)16-10(12(18)15-9)6-2-4-8-14/h9-10H,1-8,13-14H2,(H,15,18)(H,16,17)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9332 kcal/mol

Physical Properties
Molecular Weight: 256.35 g/mol	logS: -0.67786	SlogP: -0.7724	Reactive groups: 0

Topological Properties
Globularity: 0.0498847	Sterimol/B1: 3.29382	Sterimol/B2: 3.9177	Sterimol/B3: 4.2192
Sterimol/B4: 4.32888	Sterimol/L: 18.486

Surface and Volume Properties
Accessible surface: 532.399	Positive charged surface: 420.55	Negative charged surface: 111.849	Volume: 260.375
Hydrophobic surface: 284.043	Hydrophilic surface: 248.356

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02236613
NCID-ZINC01578631