MMsINC Database Search


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MMsINC code: MMs03125980

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O2/c1-16-5-9-18(10-6-16)25-21(22(26)24-13-3-4-14-24)15-20(23-25)17-7-11-19(27-2)12-8-17/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.422 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -5.20371	SlogP: 4.09232	Reactive groups: 0

Topological Properties
Globularity: 0.0324382	Sterimol/B1: 2.34113	Sterimol/B2: 3.15825	Sterimol/B3: 3.31416
Sterimol/B4: 10.7048	Sterimol/L: 18.3971

Surface and Volume Properties
Accessible surface: 653.327	Positive charged surface: 442.039	Negative charged surface: 211.288	Volume: 360
Hydrophobic surface: 602.238	Hydrophilic surface: 51.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.