MMsINC Database Search


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MMsINC code: MMs01957839

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C1N(c2c(cccc2)C12N(CCc1c2[nH]c2c1cccc2)C(=O)CC)C

InChI:

InChI=1/C22H21N3O2/c1-3-19(26)25-13-12-15-14-8-4-6-10-17(14)23-20(15)22(25)16-9-5-7-11-18(16)24(2)21(22)27/h4-11,23H,3,12-13H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.313 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -4.27368	SlogP: 3.49407	Reactive groups: 0

Topological Properties
Globularity: 0.262141	Sterimol/B1: 2.46942	Sterimol/B2: 3.78285	Sterimol/B3: 6.08818
Sterimol/B4: 9.11495	Sterimol/L: 14.0343

Surface and Volume Properties
Accessible surface: 589.507	Positive charged surface: 378.898	Negative charged surface: 205.519	Volume: 346.125
Hydrophobic surface: 519.589	Hydrophilic surface: 69.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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.