MMsINC Database Search


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MMsINC code: MMs01147205

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1C)-c1c2c(cncc2)c(cc1)CNC(=O)CCCC

InChI:

InChI=1/C23H26N2O2/c1-4-5-6-23(26)25-14-18-7-9-19(20-11-12-24-15-21(18)20)17-8-10-22(27-3)16(2)13-17/h7-13,15H,4-6,14H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8783 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.02755	SlogP: 5.29162	Reactive groups: 0

Topological Properties
Globularity: 0.0527012	Sterimol/B1: 2.91111	Sterimol/B2: 4.28522	Sterimol/B3: 5.03728
Sterimol/B4: 5.38953	Sterimol/L: 21.4527

Surface and Volume Properties
Accessible surface: 680.894	Positive charged surface: 491.991	Negative charged surface: 175.955	Volume: 373.625
Hydrophobic surface: 591.962	Hydrophilic surface: 88.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.