MMsINC Database Search


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MMsINC code: MMs01066663

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)C)c1[nH]nc(c1)-c1ccc(cc1)CC

InChI:

InChI=1/C20H21N3O/c1-3-15-9-11-17(12-10-15)18-13-19(22-21-18)20(24)23(2)14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2581 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.1662	SlogP: 4.17767	Reactive groups: 0

Topological Properties
Globularity: 0.0523007	Sterimol/B1: 2.89717	Sterimol/B2: 3.75533	Sterimol/B3: 4.86673
Sterimol/B4: 6.02322	Sterimol/L: 18.2676

Surface and Volume Properties
Accessible surface: 600.865	Positive charged surface: 367.963	Negative charged surface: 232.902	Volume: 326.125
Hydrophobic surface: 496.159	Hydrophilic surface: 104.706

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.