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MMsINC code: MMs03828132

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C(=O)CCc1n(CC=C)c(C)c(C(=O)N)c1-c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C22H23N3O3/c1-4-13-25-14(2)20(22(23)27)21(18(25)11-12-19(26)28-3)17-10-9-15-7-5-6-8-16(15)24-17/h4-10H,1,11-13H2,2-3H3,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8882 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.24561	SlogP: 3.66859	Reactive groups: 1

Topological Properties
Globularity: 0.0740837	Sterimol/B1: 2.80866	Sterimol/B2: 3.7634	Sterimol/B3: 3.9931
Sterimol/B4: 9.91656	Sterimol/L: 14.6487

Surface and Volume Properties
Accessible surface: 630.16	Positive charged surface: 386.774	Negative charged surface: 237.851	Volume: 372.125
Hydrophobic surface: 448.487	Hydrophilic surface: 181.673

Pharmacophoric Properties
Hydrogen bond donors: 1	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.