MMsINC Database Search


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MMsINC code: MMs00887397

Type: Neutral
Formula: C₂₆H₂₄N₂O

SMILES:

O=C(NCCc1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C26H24N2O/c1-2-19-12-14-21(15-13-19)25-18-23(22-10-6-7-11-24(22)28-25)26(29)27-17-16-20-8-4-3-5-9-20/h3-15,18H,2,16-17H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.102 kcal/mol

Physical Properties
Molecular Weight: 380.491 g/mol	logS: -7.33324	SlogP: 5.43664	Reactive groups: 0

Topological Properties
Globularity: 0.032238	Sterimol/B1: 2.32282	Sterimol/B2: 2.74971	Sterimol/B3: 4.55072
Sterimol/B4: 12.0293	Sterimol/L: 18.974

Surface and Volume Properties
Accessible surface: 709.346	Positive charged surface: 408.196	Negative charged surface: 290.792	Volume: 394.75
Hydrophobic surface: 630.56	Hydrophilic surface: 78.786

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.