MMsINC Database Search


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MMsINC code: MMs01059998

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCc1ccc(N(C)C)cc1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H27N3O/c1-6-25-16(3)15(2)20-13-18(9-12-21(20)25)22(26)23-14-17-7-10-19(11-8-17)24(4)5/h7-13H,6,14H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9958 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -4.2113	SlogP: 4.80684	Reactive groups: 0

Topological Properties
Globularity: 0.0381474	Sterimol/B1: 2.54064	Sterimol/B2: 3.0049	Sterimol/B3: 4.35165
Sterimol/B4: 8.09703	Sterimol/L: 19.439

Surface and Volume Properties
Accessible surface: 665.577	Positive charged surface: 459.078	Negative charged surface: 201.277	Volume: 368.125
Hydrophobic surface: 591.878	Hydrophilic surface: 73.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.