MMsINC Database Search


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MMsINC code: MMs00145131

Type: Neutral
Formula: C₂₇H₁₉NO₃

SMILES:

O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C27H19NO3/c1-16-13-17(2)15-19(14-16)28-26(30)22-10-6-9-20-21(11-12-23(24(20)22)27(28)31)25(29)18-7-4-3-5-8-18/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.408 kcal/mol

Physical Properties
Molecular Weight: 405.453 g/mol	logS: -8.65712	SlogP: 5.48824	Reactive groups: 0

Topological Properties
Globularity: 0.0867798	Sterimol/B1: 2.11086	Sterimol/B2: 4.39854	Sterimol/B3: 5.37885
Sterimol/B4: 7.23313	Sterimol/L: 19.0617

Surface and Volume Properties
Accessible surface: 667.592	Positive charged surface: 353.806	Negative charged surface: 306.523	Volume: 388.125
Hydrophobic surface: 579.899	Hydrophilic surface: 87.693

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.