MMsINC Database Search


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MMsINC code: MMs02781466

Type: Neutral
Formula: C₂₆H₃₂N₂O₂

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)C1CCN(CC1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C26H32N2O2/c1-20-7-9-23(10-8-20)25(29)28-17-13-24(14-18-28)26(30)27-15-11-22(12-16-27)19-21-5-3-2-4-6-21/h2-10,22,24H,11-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.172 kcal/mol

Physical Properties
Molecular Weight: 404.554 g/mol	logS: -5.04591	SlogP: 4.32849	Reactive groups: 0

Topological Properties
Globularity: 0.0494264	Sterimol/B1: 2.82778	Sterimol/B2: 4.88803	Sterimol/B3: 5.0312
Sterimol/B4: 5.43548	Sterimol/L: 21.6213

Surface and Volume Properties
Accessible surface: 716.857	Positive charged surface: 474.111	Negative charged surface: 242.745	Volume: 418
Hydrophobic surface: 657.91	Hydrophilic surface: 58.947

Pharmacophoric Properties
Hydrogen bond donors: 0	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.