MMsINC Database Search


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MMsINC code: MMs01190979

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCC(C)C)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1C)C

InChI:

InChI=1/C22H27N3O/c1-14(2)12-24-22(26)21-11-17-10-19(23)7-8-20(17)25(21)13-18-9-15(3)5-6-16(18)4/h5-11,14H,12-13,23H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.059 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.03521	SlogP: 4.54084	Reactive groups: 0

Topological Properties
Globularity: 0.153504	Sterimol/B1: 2.26481	Sterimol/B2: 4.17902	Sterimol/B3: 6.78464
Sterimol/B4: 7.17275	Sterimol/L: 16.0371

Surface and Volume Properties
Accessible surface: 595.68	Positive charged surface: 375.985	Negative charged surface: 214.025	Volume: 362.875
Hydrophobic surface: 459.392	Hydrophilic surface: 136.288

Pharmacophoric Properties
Hydrogen bond donors: 2	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.