MMsINC Database Search


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MMsINC code: MMs03398993

Type: Neutral
Formula: C₂₃H₃₁N₃O₂

SMILES:

O=C(Nc1ccccc1)C(N(CC)CC)(CCCC)C(=O)Nc1ccccc1

InChI:

InChI=1/C23H31N3O2/c1-4-7-18-23(26(5-2)6-3,21(27)24-19-14-10-8-11-15-19)22(28)25-20-16-12-9-13-17-20/h8-17H,4-7,18H2,1-3H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.779 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -5.69513	SlogP: 4.5346	Reactive groups: 0

Topological Properties
Globularity: 0.28265	Sterimol/B1: 2.31383	Sterimol/B2: 4.28979	Sterimol/B3: 6.27421
Sterimol/B4: 10.0341	Sterimol/L: 16.4982

Surface and Volume Properties
Accessible surface: 664.6	Positive charged surface: 416.516	Negative charged surface: 248.084	Volume: 393.625
Hydrophobic surface: 577.644	Hydrophilic surface: 86.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.