MMsINC Database Search


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MMsINC code: MMs01789065

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)C(C)c1ccccc1

InChI:

InChI=1/C22H21N3O2/c1-14(15-7-3-2-4-8-15)24-13-21(26)25-12-19-17(11-20(25)22(24)27)16-9-5-6-10-18(16)23-19/h2-10,14,20,23H,11-13H2,1H3/t14-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.779 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.36224	SlogP: 3.38647	Reactive groups: 0

Topological Properties
Globularity: 0.103553	Sterimol/B1: 2.95365	Sterimol/B2: 3.12215	Sterimol/B3: 5.77025
Sterimol/B4: 6.93227	Sterimol/L: 15.8494

Surface and Volume Properties
Accessible surface: 597.552	Positive charged surface: 355.271	Negative charged surface: 236.327	Volume: 343
Hydrophobic surface: 476.265	Hydrophilic surface: 121.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.