MMsINC Database Search


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MMsINC code: MMs00245548

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(Cc1ccc(cc1)C)C(=O)CC)cc(cc2)CC

InChI:

InChI=1/C23H26N2O2/c1-4-17-10-11-21-19(12-17)13-20(23(27)24-21)15-25(22(26)5-2)14-18-8-6-16(3)7-9-18/h6-13H,4-5,14-15H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1491 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.73145	SlogP: 4.59809	Reactive groups: 0

Topological Properties
Globularity: 0.0416222	Sterimol/B1: 2.86438	Sterimol/B2: 4.00863	Sterimol/B3: 5.02093
Sterimol/B4: 6.06046	Sterimol/L: 19.1221

Surface and Volume Properties
Accessible surface: 644.331	Positive charged surface: 415.233	Negative charged surface: 229.098	Volume: 371.875
Hydrophobic surface: 512.305	Hydrophilic surface: 132.026

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.