MMsINC Database Search


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MMsINC code: MMs02872901

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(NC(C)c1ccc(cc1)C(C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C27H26N2O/c1-18(2)20-13-15-21(16-14-20)19(3)28-27(30)24-17-26(22-9-5-4-6-10-22)29-25-12-8-7-11-23(24)25/h4-19H,1-3H3,(H,28,30)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.006 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -8.1142	SlogP: 6.6117	Reactive groups: 0

Topological Properties
Globularity: 0.0441666	Sterimol/B1: 3.33484	Sterimol/B2: 4.4846	Sterimol/B3: 6.74225
Sterimol/B4: 7.05772	Sterimol/L: 17.9448

Surface and Volume Properties
Accessible surface: 715.014	Positive charged surface: 403.099	Negative charged surface: 300.756	Volume: 408.75
Hydrophobic surface: 610.006	Hydrophilic surface: 105.008

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

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.