MMsINC Database Search


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MMsINC code: MMs01071994

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(NC1CCC(CC1)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H24N2O/c1-11-4-7-15(8-5-11)20-18(21)14-6-9-17-16(10-14)12(2)13(3)19-17/h6,9-11,15,19H,4-5,7-8H2,1-3H3,(H,20,21)/t11-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0673 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.28113	SlogP: 4.09324	Reactive groups: 0

Topological Properties
Globularity: 0.0287291	Sterimol/B1: 2.11332	Sterimol/B2: 2.89743	Sterimol/B3: 3.60641
Sterimol/B4: 6.78947	Sterimol/L: 18.252

Surface and Volume Properties
Accessible surface: 566.789	Positive charged surface: 382.415	Negative charged surface: 178.569	Volume: 299.375
Hydrophobic surface: 478.708	Hydrophilic surface: 88.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.