MMsINC Database Search


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MMsINC code: MMs01132878

Type: Neutral
Formula: C₂₆H₃₅N₃O₂

SMILES:

O=C(N1CCC(CC1)C)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1N(C)C

InChI:

InChI=1/C26H35N3O2/c1-18-13-15-29(16-14-18)25(31)22-17-21(11-12-23(22)28(5)6)27-24(30)19-7-9-20(10-8-19)26(2,3)4/h7-12,17-18H,13-16H2,1-6H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.317 kcal/mol

Physical Properties
Molecular Weight: 421.585 g/mol	logS: -6.61137	SlogP: 5.1745	Reactive groups: 0

Topological Properties
Globularity: 0.0652796	Sterimol/B1: 2.29022	Sterimol/B2: 2.41183	Sterimol/B3: 5.22627
Sterimol/B4: 10.5188	Sterimol/L: 18.2146

Surface and Volume Properties
Accessible surface: 744.582	Positive charged surface: 539.425	Negative charged surface: 205.156	Volume: 439.5
Hydrophobic surface: 612.804	Hydrophilic surface: 131.778

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.