MMsINC Database Search


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MMsINC code: MMs00941736

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(C)c1cc(ccc1)-c1n(C)c(nc1)NCc1ccc(cc1)CC

InChI:

InChI=1/C20H23N3O/c1-4-15-8-10-16(11-9-15)13-21-20-22-14-19(23(20)2)17-6-5-7-18(12-17)24-3/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)=69.009 kcal/mol

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

Topological Properties
Globularity: 0.0247766	Sterimol/B1: 3.59955	Sterimol/B2: 3.80147	Sterimol/B3: 3.99129
Sterimol/B4: 4.50637	Sterimol/L: 21.6609

Surface and Volume Properties
Accessible surface: 623.273	Positive charged surface: 449.774	Negative charged surface: 173.499	Volume: 336.25
Hydrophobic surface: 548.552	Hydrophilic surface: 74.721

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.