MMsINC Database Search


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MMsINC code: MMs02205179

Type: Neutral
Formula: C₂₉H₃₆N₂O₂

SMILES:

O(C(=O)c1ccc(cc1)CCCCCC)c1ccc(cc1)-c1ncc(cn1)CCCCCC

InChI:

InChI=1/C29H36N2O2/c1-3-5-7-9-11-23-13-15-26(16-14-23)29(32)33-27-19-17-25(18-20-27)28-30-21-24(22-31-28)12-10-8-6-4-2/h13-22H,3-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2481 kcal/mol

Physical Properties
Molecular Weight: 444.619 g/mol	logS: -10.8741	SlogP: 7.60834	Reactive groups: 0

Topological Properties
Globularity: 0.0207835	Sterimol/B1: 2.62287	Sterimol/B2: 2.86898	Sterimol/B3: 5.38027
Sterimol/B4: 6.97277	Sterimol/L: 30.4283

Surface and Volume Properties
Accessible surface: 881.105	Positive charged surface: 621.535	Negative charged surface: 254.642	Volume: 478.375
Hydrophobic surface: 780.02	Hydrophilic surface: 101.085

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.