MMsINC Database Search


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MMsINC code: MMs01817777

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CCC)CCCC)cccc2

InChI:

InChI=1/C18H24N2O2/c1-3-5-11-20(17(21)8-4-2)13-15-12-14-9-6-7-10-16(14)19-18(15)22/h6-7,9-10,12H,3-5,8,11,13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3499 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.05991	SlogP: 3.4509	Reactive groups: 0

Topological Properties
Globularity: 0.0824907	Sterimol/B1: 2.08447	Sterimol/B2: 3.48449	Sterimol/B3: 3.9044
Sterimol/B4: 9.28071	Sterimol/L: 15.6803

Surface and Volume Properties
Accessible surface: 576.403	Positive charged surface: 392.159	Negative charged surface: 184.244	Volume: 311.5
Hydrophobic surface: 449.254	Hydrophilic surface: 127.149

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.