MMsINC Database Search


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MMsINC code: MMs00792558

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

o1nc(nc1CCCC(=O)Nc1ccc(cc1C)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0253 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.40719	SlogP: 4.62323	Reactive groups: 0

Topological Properties
Globularity: 0.030675	Sterimol/B1: 2.49343	Sterimol/B2: 4.15058	Sterimol/B3: 5.66712
Sterimol/B4: 5.83003	Sterimol/L: 21.1273

Surface and Volume Properties
Accessible surface: 669.858	Positive charged surface: 417.393	Negative charged surface: 252.464	Volume: 353.125
Hydrophobic surface: 590.266	Hydrophilic surface: 79.592

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.