MMsINC Database Search


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MMsINC code: MMs02211087

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O=C1N(CCN(Cc2ccccc2)C(=O)CCCC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C26H26N2O3/c1-2-3-15-23(29)27(18-19-9-5-4-6-10-19)16-17-28-25(30)21-13-7-11-20-12-8-14-22(24(20)21)26(28)31/h4-14H,2-3,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0815 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.88666	SlogP: 4.9212	Reactive groups: 0

Topological Properties
Globularity: 0.0549408	Sterimol/B1: 2.33774	Sterimol/B2: 3.59282	Sterimol/B3: 3.60954
Sterimol/B4: 10.295	Sterimol/L: 18.6415

Surface and Volume Properties
Accessible surface: 703.107	Positive charged surface: 420.271	Negative charged surface: 271.676	Volume: 412.375
Hydrophobic surface: 598.971	Hydrophilic surface: 104.136

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.