MMsINC Database Search


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MMsINC code: MMs00257211

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O1CCN(CC1)CCCNc1c2CCCc2nc2c1cccc2

InChI:

InChI=1/C19H25N3O/c1-2-7-17-15(5-1)19(16-6-3-8-18(16)21-17)20-9-4-10-22-11-13-23-14-12-22/h1-2,5,7H,3-4,6,8-14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.529 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -2.73461	SlogP: 2.85764	Reactive groups: 0

Topological Properties
Globularity: 0.0507176	Sterimol/B1: 2.45758	Sterimol/B2: 3.29955	Sterimol/B3: 3.46809
Sterimol/B4: 9.4166	Sterimol/L: 15.6093

Surface and Volume Properties
Accessible surface: 590.344	Positive charged surface: 453.136	Negative charged surface: 132.746	Volume: 321
Hydrophobic surface: 536.486	Hydrophilic surface: 53.858

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

MMs00257212
ASINEX-ZINC01780068