MMsINC Database Search


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MMsINC code: MMs00148392

Type: Neutral
Formula: C₂₇H₁₈N₂O₄

SMILES:

O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C27H18N2O4/c1-16(30)28-18-10-12-19(13-11-18)29-26(32)22-9-5-8-20-21(14-15-23(24(20)22)27(29)33)25(31)17-6-3-2-4-7-17/h2-15H,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.825 kcal/mol

Physical Properties
Molecular Weight: 434.451 g/mol	logS: -7.91873	SlogP: 4.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0492994	Sterimol/B1: 2.99827	Sterimol/B2: 4.11517	Sterimol/B3: 4.76826
Sterimol/B4: 6.29404	Sterimol/L: 21.6315

Surface and Volume Properties
Accessible surface: 686.845	Positive charged surface: 360.263	Negative charged surface: 319.776	Volume: 403.125
Hydrophobic surface: 546.866	Hydrophilic surface: 139.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.