MMsINC Database Search


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MMsINC code: MMs02871863

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CCCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5119 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.26373	SlogP: 5.2189	Reactive groups: 0

Topological Properties
Globularity: 0.0164835	Sterimol/B1: 3.16222	Sterimol/B2: 3.53834	Sterimol/B3: 5.40412
Sterimol/B4: 7.42582	Sterimol/L: 20.2012

Surface and Volume Properties
Accessible surface: 692.728	Positive charged surface: 438.159	Negative charged surface: 241.843	Volume: 374.375
Hydrophobic surface: 575.749	Hydrophilic surface: 116.979

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.