MMsINC Database Search


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MMsINC code: MMs02915997

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(Nc1c(cccc1CC)CC)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C27H26N2O/c1-4-19-11-9-12-20(5-2)26(19)29-27(30)23-17-25(21-13-8-10-18(3)16-21)28-24-15-7-6-14-22(23)24/h6-17H,4-5H2,1-3H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.271 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -8.16389	SlogP: 6.58726	Reactive groups: 0

Topological Properties
Globularity: 0.138886	Sterimol/B1: 2.34516	Sterimol/B2: 2.78345	Sterimol/B3: 7.1516
Sterimol/B4: 10.517	Sterimol/L: 17.5091

Surface and Volume Properties
Accessible surface: 702.618	Positive charged surface: 402.697	Negative charged surface: 288.663	Volume: 406.5
Hydrophobic surface: 626.553	Hydrophilic surface: 76.065

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.