MMsINC Database Search


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MMsINC code: MMs00081862

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)CN1CCN(CC1)C

InChI:

InChI=1/C14H19N3/c1-16-6-8-17(9-7-16)11-12-10-15-14-5-3-2-4-13(12)14/h2-5,10,15H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4536 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -1.59296	SlogP: 2.1817	Reactive groups: 0

Topological Properties
Globularity: 0.10512	Sterimol/B1: 2.53277	Sterimol/B2: 2.97711	Sterimol/B3: 4.12825
Sterimol/B4: 6.11564	Sterimol/L: 13.4257

Surface and Volume Properties
Accessible surface: 458.875	Positive charged surface: 352.704	Negative charged surface: 102.858	Volume: 241
Hydrophobic surface: 399.577	Hydrophilic surface: 59.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00081863
ASINEX-ZINC00142639