MMsINC Database Search


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MMsINC code: MMs01444019

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C(N1CCN(CC1)C(=O)CNC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21N3O3/c24-18(15-21-19(25)16-7-3-1-4-8-16)22-11-13-23(14-12-22)20(26)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.639 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.58091	SlogP: 1.401	Reactive groups: 0

Topological Properties
Globularity: 0.0254263	Sterimol/B1: 2.98509	Sterimol/B2: 3.41443	Sterimol/B3: 4.37034
Sterimol/B4: 5.17555	Sterimol/L: 19.8108

Surface and Volume Properties
Accessible surface: 620.911	Positive charged surface: 383.779	Negative charged surface: 237.132	Volume: 338.25
Hydrophobic surface: 510.152	Hydrophilic surface: 110.759

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: no related molecules available.