MMsINC Database Search


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MMsINC code: MMs03042810

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

OC(=O)c1c2c([nH]c(-c3ccc(N(C)C)cc3)c2CCCCN)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2089 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.25717	SlogP: 4.18889	Reactive groups: 0

Topological Properties
Globularity: 0.100748	Sterimol/B1: 2.06807	Sterimol/B2: 2.82513	Sterimol/B3: 4.37856
Sterimol/B4: 12.1971	Sterimol/L: 15.961

Surface and Volume Properties
Accessible surface: 652.584	Positive charged surface: 482.393	Negative charged surface: 166.18	Volume: 372.375
Hydrophobic surface: 503.876	Hydrophilic surface: 148.708

Pharmacophoric Properties
Hydrogen bond donors: 4	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.