MMsINC Database Search


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MMsINC code: MMs02807779

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1ccncc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H21N3O3/c26-21(16-28-20-6-5-17-3-1-2-4-19(17)15-20)24-11-13-25(14-12-24)22(27)18-7-9-23-10-8-18/h1-10,15H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.37 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.1049	SlogP: 2.5982	Reactive groups: 0

Topological Properties
Globularity: 0.0233742	Sterimol/B1: 3.16887	Sterimol/B2: 3.18092	Sterimol/B3: 3.62889
Sterimol/B4: 6.80041	Sterimol/L: 19.7041

Surface and Volume Properties
Accessible surface: 641.996	Positive charged surface: 423.306	Negative charged surface: 208.95	Volume: 358.25
Hydrophobic surface: 552.993	Hydrophilic surface: 89.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.