MMsINC Database Search


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MMsINC code: MMs02618571

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O=C1C(C(c2ccc(N(C)C)cc2)c2ccccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H21NO3/c1-26(2)18-14-12-17(13-15-18)21(16-8-4-3-5-9-16)22-23(27)19-10-6-7-11-20(19)24(28)25(22)29/h3-15,21-22H,1-2H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.806 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -5.63061	SlogP: 4.149	Reactive groups: 0

Topological Properties
Globularity: 0.120755	Sterimol/B1: 3.27105	Sterimol/B2: 4.99349	Sterimol/B3: 5.31833
Sterimol/B4: 7.21371	Sterimol/L: 16.3744

Surface and Volume Properties
Accessible surface: 622.117	Positive charged surface: 378.565	Negative charged surface: 243.552	Volume: 372.375
Hydrophobic surface: 530.189	Hydrophilic surface: 91.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.