MMsINC Database Search


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MMsINC code: MMs00249034

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)CCc1cc(ccc1)C)c(cc(c2)C)C

InChI:

InChI=1/C23H26N2O2/c1-15-6-5-7-19(11-15)8-9-25(18(4)26)14-20-13-21-17(3)10-16(2)12-22(21)24-23(20)27/h5-7,10-13H,8-9,14H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8362 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.54985	SlogP: 4.03853	Reactive groups: 0

Topological Properties
Globularity: 0.0670522	Sterimol/B1: 2.19031	Sterimol/B2: 4.47803	Sterimol/B3: 5.61672
Sterimol/B4: 5.73123	Sterimol/L: 18.3779

Surface and Volume Properties
Accessible surface: 649.855	Positive charged surface: 404.629	Negative charged surface: 245.226	Volume: 373.125
Hydrophobic surface: 563.305	Hydrophilic surface: 86.55

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.