MMsINC Database Search


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MMsINC code: MMs00261271

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O=C1N=C(C=C(N1CC(O)Cn1c2c(c3c1cccc3)cccc2)C)C

InChI:

InChI=1/C21H21N3O2/c1-14-11-15(2)23(21(26)22-14)12-16(25)13-24-19-9-5-3-7-17(19)18-8-4-6-10-20(18)24/h3-11,16,25H,12-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8279 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.49652	SlogP: 4.2221	Reactive groups: 0

Topological Properties
Globularity: 0.10191	Sterimol/B1: 2.13763	Sterimol/B2: 5.17653	Sterimol/B3: 5.48732
Sterimol/B4: 6.68207	Sterimol/L: 15.7237

Surface and Volume Properties
Accessible surface: 595.583	Positive charged surface: 330.554	Negative charged surface: 253.114	Volume: 342.75
Hydrophobic surface: 517.986	Hydrophilic surface: 77.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.