MMsINC Database Search


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MMsINC code: MMs00052084

Type: Neutral
Formula: C₁₃H₂₁N₃

SMILES:

NC(CN1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C13H21N3/c1-15-7-9-16(10-8-15)11-13(14)12-5-3-2-4-6-12/h2-6,13H,7-11,14H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.682 kcal/mol

Physical Properties
Molecular Weight: 219.332 g/mol	logS: -0.99442	SlogP: 1.0293	Reactive groups: 0

Topological Properties
Globularity: 0.0738537	Sterimol/B1: 3.44033	Sterimol/B2: 3.53667	Sterimol/B3: 3.82585
Sterimol/B4: 3.92987	Sterimol/L: 15.1784

Surface and Volume Properties
Accessible surface: 474.445	Positive charged surface: 378.658	Negative charged surface: 95.7878	Volume: 241
Hydrophobic surface: 424.608	Hydrophilic surface: 49.837

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

MMs00052086
APOLLO-ZINC02386722