MMsINC Database Search


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MMsINC code: MMs01155411

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC=C2C)c1NC1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.423 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.70747	SlogP: 5.1995	Reactive groups: 0

Topological Properties
Globularity: 0.0440609	Sterimol/B1: 2.3833	Sterimol/B2: 3.18278	Sterimol/B3: 3.42774
Sterimol/B4: 11.9551	Sterimol/L: 14.3879

Surface and Volume Properties
Accessible surface: 630.805	Positive charged surface: 476.212	Negative charged surface: 154.593	Volume: 366.125
Hydrophobic surface: 608.713	Hydrophilic surface: 22.092

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.