MMsINC Database Search


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MMsINC code: MMs01771821

Type: Neutral
Formula: C₁₂H₂₀N₄

SMILES:

n1ccccc1CNCCN1CCNCC1

InChI:

InChI=1/C12H20N4/c1-2-4-15-12(3-1)11-14-7-10-16-8-5-13-6-9-16/h1-4,13-14H,5-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8696 kcal/mol

Physical Properties
Molecular Weight: 220.32 g/mol	logS: 0.16617	SlogP: 0.3428	Reactive groups: 0

Topological Properties
Globularity: 0.0538754	Sterimol/B1: 2.91117	Sterimol/B2: 2.91326	Sterimol/B3: 3.88761
Sterimol/B4: 4.67122	Sterimol/L: 16.0628

Surface and Volume Properties
Accessible surface: 486.312	Positive charged surface: 406.02	Negative charged surface: 80.2915	Volume: 236.125
Hydrophobic surface: 416.611	Hydrophilic surface: 69.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01771822
IBS-ZINC01693230