MMsINC Database Search


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MMsINC code: MMs01135625

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(C)c1ccccc1C(CC(=O)N(CC)CC)c1n2c(nc1)C=CC=C2C

InChI:

InChI=1/C22H27N3O2/c1-5-24(6-2)22(26)14-18(17-11-7-8-12-20(17)27-4)19-15-23-21-13-9-10-16(3)25(19)21/h7-13,15,18H,5-6,14H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9544 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -3.40559	SlogP: 4.1697	Reactive groups: 0

Topological Properties
Globularity: 0.298556	Sterimol/B1: 2.5349	Sterimol/B2: 4.67403	Sterimol/B3: 5.6323
Sterimol/B4: 8.05418	Sterimol/L: 14.7951

Surface and Volume Properties
Accessible surface: 623.36	Positive charged surface: 431.671	Negative charged surface: 191.689	Volume: 373.125
Hydrophobic surface: 552.681	Hydrophilic surface: 70.679

Pharmacophoric Properties
Hydrogen bond donors: 0	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.