MMsINC Database Search


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MMsINC code: MMs03021182

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

o1c(c(nc1CNCCN(C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-23(2)14-13-21-15-18-22-19(16-9-5-3-6-10-16)20(24-18)17-11-7-4-8-12-17/h3-12,21H,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4351 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.45998	SlogP: 3.9262	Reactive groups: 0

Topological Properties
Globularity: 0.0570143	Sterimol/B1: 3.42688	Sterimol/B2: 4.18872	Sterimol/B3: 5.06368
Sterimol/B4: 7.00039	Sterimol/L: 17.3463

Surface and Volume Properties
Accessible surface: 634.747	Positive charged surface: 461.345	Negative charged surface: 173.402	Volume: 335.25
Hydrophobic surface: 578.078	Hydrophilic surface: 56.669

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

MMs03021183
PUBCHEM-ZINC03609119