MMsINC Database Search


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MMsINC code: MMs00051280

Type: Neutral
Formula: C₁₁H₁₇N₃

SMILES:

n1ccc(cc1)CCN1CCNCC1

InChI:

InChI=1/C11H17N3/c1-4-12-5-2-11(1)3-8-14-9-6-13-7-10-14/h1-2,4-5,13H,3,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1674 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: 0.02456	SlogP: 0.52927	Reactive groups: 0

Topological Properties
Globularity: 0.0775601	Sterimol/B1: 2.48401	Sterimol/B2: 2.66677	Sterimol/B3: 3.99896
Sterimol/B4: 4.64756	Sterimol/L: 13.2492

Surface and Volume Properties
Accessible surface: 424.512	Positive charged surface: 363.271	Negative charged surface: 61.2411	Volume: 204.25
Hydrophobic surface: 374.348	Hydrophilic surface: 50.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00051282
APOLLO-ZINC02243423