MMsINC Database Search


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MMsINC code: MMs01005083

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1cc(C)c(cc1)C)C(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O2/c1-14(2)25(22(26)19-11-8-16(4)17(5)12-19)13-20-23-21(24-27-20)18-9-6-15(3)7-10-18/h6-12,14H,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=302.682 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -7.06795	SlogP: 4.97906	Reactive groups: 0

Topological Properties
Globularity: 0.0426147	Sterimol/B1: 3.21992	Sterimol/B2: 3.63772	Sterimol/B3: 4.57031
Sterimol/B4: 7.17381	Sterimol/L: 19.3103

Surface and Volume Properties
Accessible surface: 642.677	Positive charged surface: 386.62	Negative charged surface: 256.057	Volume: 361.625
Hydrophobic surface: 535.893	Hydrophilic surface: 106.784

Pharmacophoric Properties
Hydrogen bond donors: 0	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.