MMsINC Database Search


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MMsINC code: MMs00046305

Type: Neutral
Formula: C₁₃H₂₁N₃

SMILES:

NCCN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C13H21N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,6-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2851 kcal/mol

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

Topological Properties
Globularity: 0.0907662	Sterimol/B1: 2.67192	Sterimol/B2: 3.07286	Sterimol/B3: 3.96047
Sterimol/B4: 5.99802	Sterimol/L: 14.4635

Surface and Volume Properties
Accessible surface: 474.741	Positive charged surface: 371.785	Negative charged surface: 102.957	Volume: 239.125
Hydrophobic surface: 398.83	Hydrophilic surface: 75.911

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

MMs00046307
APOLLO-ZINC00161633