MMsINC Database Search


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MMsINC code: MMs00908819

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CCNC(=O)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C21H23N3O2/c1-14-8-9-16(12-15(14)2)23-20-13-18(21(25)22-10-11-26-3)17-6-4-5-7-19(17)24-20/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.54 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.14161	SlogP: 3.97144	Reactive groups: 0

Topological Properties
Globularity: 0.034204	Sterimol/B1: 2.92788	Sterimol/B2: 4.16152	Sterimol/B3: 5.02479
Sterimol/B4: 7.93293	Sterimol/L: 17.14

Surface and Volume Properties
Accessible surface: 648.813	Positive charged surface: 442.049	Negative charged surface: 201.483	Volume: 352.625
Hydrophobic surface: 574.014	Hydrophilic surface: 74.799

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.