MMsINC Database Search


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MMsINC code: MMs00421266

Type: Neutral
Formula: C₂₆H₂₇N₃O₂

SMILES:

O=C(NC1(CCN(CC1)C(=O)N(c1ccccc1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C26H27N3O2/c1-21(30)27-26(22-11-5-2-6-12-22)17-19-28(20-18-26)25(31)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16H,17-20H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.263 kcal/mol

Physical Properties
Molecular Weight: 413.521 g/mol	logS: -5.54028	SlogP: 5.3836	Reactive groups: 0

Topological Properties
Globularity: 0.146545	Sterimol/B1: 3.01957	Sterimol/B2: 3.28849	Sterimol/B3: 5.72094
Sterimol/B4: 8.10945	Sterimol/L: 17.0705

Surface and Volume Properties
Accessible surface: 663.501	Positive charged surface: 402.408	Negative charged surface: 261.093	Volume: 410.25
Hydrophobic surface: 620.341	Hydrophilic surface: 43.16

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.