MMsINC Database Search


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MMsINC code: MMs01957991

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C1Nc2c(cccc2)C12N(CCc1c2[nH]c2c1cccc2)C(=O)CC

InChI:

InChI=1/C21H19N3O2/c1-2-18(25)24-12-11-14-13-7-3-5-9-16(13)22-19(14)21(24)15-8-4-6-10-17(15)23-20(21)26/h3-10,22H,2,11-12H2,1H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.029 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.37967	SlogP: 3.46977	Reactive groups: 0

Topological Properties
Globularity: 0.203438	Sterimol/B1: 2.35426	Sterimol/B2: 3.81001	Sterimol/B3: 5.23756
Sterimol/B4: 9.36616	Sterimol/L: 14.416

Surface and Volume Properties
Accessible surface: 566.306	Positive charged surface: 344.395	Negative charged surface: 216.29	Volume: 326
Hydrophobic surface: 460.79	Hydrophilic surface: 105.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.