MMsINC Database Search


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MMsINC code: MMs01803883

Type: Neutral
Formula: C₂₆H₂₉N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccccc1CC)-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C26H29N3O2/c1-7-17-10-8-9-11-20(17)29-16-21-22(24(30)28(6)25(31)27(21)5)23(29)18-12-14-19(15-13-18)26(2,3)4/h8-16H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.017 kcal/mol

Physical Properties
Molecular Weight: 415.537 g/mol	logS: -6.97746	SlogP: 5.64597	Reactive groups: 0

Topological Properties
Globularity: 0.117175	Sterimol/B1: 2.42887	Sterimol/B2: 3.99386	Sterimol/B3: 6.02673
Sterimol/B4: 9.94678	Sterimol/L: 15.7924

Surface and Volume Properties
Accessible surface: 688.5	Positive charged surface: 480.642	Negative charged surface: 207.857	Volume: 421.125
Hydrophobic surface: 550.241	Hydrophilic surface: 138.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.