MMsINC Database Search


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MMsINC code: MMs00868117

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C(=O)c1cnc2c(cccc2C)c1Nc1ccc(N(CC)CC)cc1)CC

InChI:

InChI=1/C23H27N3O2/c1-5-26(6-2)18-13-11-17(12-14-18)25-22-19-10-8-9-16(4)21(19)24-15-20(22)23(27)28-7-3/h8-15H,5-7H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.98 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.04498	SlogP: 5.30972	Reactive groups: 0

Topological Properties
Globularity: 0.132482	Sterimol/B1: 2.54715	Sterimol/B2: 4.26582	Sterimol/B3: 6.58363
Sterimol/B4: 10.3009	Sterimol/L: 15.9873

Surface and Volume Properties
Accessible surface: 681.126	Positive charged surface: 486.626	Negative charged surface: 190.786	Volume: 390.625
Hydrophobic surface: 551.546	Hydrophilic surface: 129.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.