MMsINC Database Search


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MMsINC code: MMs01665112

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

O=C(Nc1ccccc1Cc1ccccc1)C1(CCN(CC1)C(=O)C)c1ccccc1

InChI:

InChI=1/C27H28N2O2/c1-21(30)29-18-16-27(17-19-29,24-13-6-3-7-14-24)26(31)28-25-15-9-8-12-23(25)20-22-10-4-2-5-11-22/h2-15H,16-20H2,1H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.054 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -5.59471	SlogP: 4.79617	Reactive groups: 0

Topological Properties
Globularity: 0.351951	Sterimol/B1: 2.56468	Sterimol/B2: 4.54265	Sterimol/B3: 6.51683
Sterimol/B4: 10.5817	Sterimol/L: 13.3312

Surface and Volume Properties
Accessible surface: 654.399	Positive charged surface: 379.659	Negative charged surface: 274.741	Volume: 418
Hydrophobic surface: 610.209	Hydrophilic surface: 44.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.