MMsINC Database Search


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MMsINC code: MMs01679252

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C(Nc1cccc(C)c1C)CN(CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C20H25N3O2/c1-14-8-10-17(11-9-14)21-19(24)12-23(4)13-20(25)22-18-7-5-6-15(2)16(18)3/h5-11H,12-13H2,1-4H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.465 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.5896	SlogP: 3.12086	Reactive groups: 0

Topological Properties
Globularity: 0.0353971	Sterimol/B1: 3.07383	Sterimol/B2: 3.21041	Sterimol/B3: 4.71721
Sterimol/B4: 5.26368	Sterimol/L: 21.2023

Surface and Volume Properties
Accessible surface: 655.824	Positive charged surface: 435.327	Negative charged surface: 220.497	Volume: 349.25
Hydrophobic surface: 585.043	Hydrophilic surface: 70.781

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.