MMsINC Database Search


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MMsINC code: MMs01975207

Type: Neutral
Formula: C₂₀H₃₀N₂O₂

SMILES:

O(C)c1cc2c(NC(C)=C(CN(CC(C)C)CC(C)C)C2=O)cc1

InChI:

InChI=1/C20H30N2O2/c1-13(2)10-22(11-14(3)4)12-18-15(5)21-19-8-7-16(24-6)9-17(19)20(18)23/h7-9,13-14H,10-12H2,1-6H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4455 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -3.63318	SlogP: 4.1914	Reactive groups: 1

Topological Properties
Globularity: 0.0971158	Sterimol/B1: 2.24332	Sterimol/B2: 3.99702	Sterimol/B3: 4.02464
Sterimol/B4: 8.423	Sterimol/L: 17.1103

Surface and Volume Properties
Accessible surface: 577.454	Positive charged surface: 428.233	Negative charged surface: 149.221	Volume: 351
Hydrophobic surface: 464.591	Hydrophilic surface: 112.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01975208
IFLAB-ZINC00143745