MMsINC Database Search


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MMsINC code: MMs01958193

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1c2[nH]c3c(c2CCNC1CC(=O)Nc1ccc(cc1)C)cccc3

InChI:

InChI=1/C21H21N3O2/c1-13-6-8-14(9-7-13)23-19(25)12-18-21(26)20-16(10-11-22-18)15-4-2-3-5-17(15)24-20/h2-9,18,22,24H,10-12H2,1H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.588 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.43569	SlogP: 3.20209	Reactive groups: 0

Topological Properties
Globularity: 0.0593181	Sterimol/B1: 2.54229	Sterimol/B2: 3.37472	Sterimol/B3: 5.12311
Sterimol/B4: 6.3537	Sterimol/L: 19.591

Surface and Volume Properties
Accessible surface: 626.002	Positive charged surface: 389.03	Negative charged surface: 231.978	Volume: 338.625
Hydrophobic surface: 512.745	Hydrophilic surface: 113.257

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.