MMsINC Database Search


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MMsINC code: MMs02389556

Type: Neutral
Formula: C₂₇H₂₈N₂O

SMILES:

Oc1ccc2c(cccc2)c1C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C27H28N2O/c1-28(2)22-14-9-20(10-15-22)26(21-11-16-23(17-12-21)29(3)4)27-24-8-6-5-7-19(24)13-18-25(27)30/h5-18,26,30H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.1 kcal/mol

Physical Properties
Molecular Weight: 396.534 g/mol	logS: -6.20102	SlogP: 5.8576	Reactive groups: 0

Topological Properties
Globularity: 0.141582	Sterimol/B1: 2.70217	Sterimol/B2: 4.34285	Sterimol/B3: 5.29017
Sterimol/B4: 8.97235	Sterimol/L: 15.611

Surface and Volume Properties
Accessible surface: 676.285	Positive charged surface: 500.016	Negative charged surface: 168.839	Volume: 410.375
Hydrophobic surface: 660.592	Hydrophilic surface: 15.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.