MMsINC Database Search


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MMsINC code: MMs03154157

Type: Neutral
Formula: C₂₆H₂₇N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNc1ncc(n1C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C26H27N3O/c1-19-9-12-23(15-20(19)2)25-17-28-26(29(25)3)27-16-21-10-13-24(14-11-21)30-18-22-7-5-4-6-8-22/h4-15,17H,16,18H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.835 kcal/mol

Physical Properties
Molecular Weight: 397.522 g/mol	logS: -7.21051	SlogP: 6.78704	Reactive groups: 0

Topological Properties
Globularity: 0.0184818	Sterimol/B1: 2.94687	Sterimol/B2: 3.36094	Sterimol/B3: 4.15919
Sterimol/B4: 6.15988	Sterimol/L: 24.3389

Surface and Volume Properties
Accessible surface: 750.516	Positive charged surface: 482.531	Negative charged surface: 267.985	Volume: 411.125
Hydrophobic surface: 697.747	Hydrophilic surface: 52.769

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.