MMsINC Database Search


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MMsINC code: MMs03262056

Type: Neutral
Formula: C₂₇H₂₅NO₂

SMILES:

O=C1N(C(C(O)c2ccc(cc2)C)C)C(=CC(=C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H25NO2/c1-19-13-15-23(16-14-19)27(30)20(2)28-25(22-11-7-4-8-12-22)17-24(18-26(28)29)21-9-5-3-6-10-21/h3-18,20,27,30H,1-2H3/t20-,27+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.073 kcal/mol

Physical Properties
Molecular Weight: 395.502 g/mol	logS: -6.79503	SlogP: 5.47932	Reactive groups: 0

Topological Properties
Globularity: 0.302837	Sterimol/B1: 1.969	Sterimol/B2: 3.74097	Sterimol/B3: 6.66786
Sterimol/B4: 9.80008	Sterimol/L: 14.7431

Surface and Volume Properties
Accessible surface: 624.6	Positive charged surface: 364.687	Negative charged surface: 259.913	Volume: 402.125
Hydrophobic surface: 564.434	Hydrophilic surface: 60.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.