MMsINC Database Search


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MMsINC code: MMs00941730

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)CC

InChI:

InChI=1/C20H23N3O/c1-4-15-5-7-16(8-6-15)13-21-20-22-14-19(23(20)2)17-9-11-18(24-3)12-10-17/h5-12,14H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4078 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.48391	SlogP: 4.89577	Reactive groups: 0

Topological Properties
Globularity: 0.0242844	Sterimol/B1: 3.60591	Sterimol/B2: 3.77971	Sterimol/B3: 4.12398
Sterimol/B4: 4.30562	Sterimol/L: 22.1031

Surface and Volume Properties
Accessible surface: 627.966	Positive charged surface: 450.683	Negative charged surface: 177.283	Volume: 335.5
Hydrophobic surface: 550.475	Hydrophilic surface: 77.491

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: no related molecules available.