MMsINC Database Search


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MMsINC code: MMs01794342

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

OCCCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O2/c1-14-7-9-15(10-8-14)20-21-17(16-5-2-3-6-18(16)24-21)13-19(25-20)22(27)23-11-4-12-26/h2-3,5-10,13,24,26H,4,11-12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9707 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.4307	SlogP: 3.80372	Reactive groups: 0

Topological Properties
Globularity: 0.0182852	Sterimol/B1: 1.969	Sterimol/B2: 2.76748	Sterimol/B3: 2.7796
Sterimol/B4: 12.6779	Sterimol/L: 18.2885

Surface and Volume Properties
Accessible surface: 660.475	Positive charged surface: 398.288	Negative charged surface: 245.22	Volume: 353.375
Hydrophobic surface: 536.127	Hydrophilic surface: 124.348

Pharmacophoric Properties
Hydrogen bond donors: 3	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.