MMsINC Database Search


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MMsINC code: MMs00595553

Type: Neutral
Formula: C₁₈H₂₆N₂O

SMILES:

O=C(NC1CCCC1)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C18H26N2O/c1-13(2)14-8-7-9-15(12-14)18(3,4)20-17(21)19-16-10-5-6-11-16/h7-9,12,16H,1,5-6,10-11H2,2-4H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2168 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -4.40966	SlogP: 4.5081	Reactive groups: 1

Topological Properties
Globularity: 0.0839722	Sterimol/B1: 2.72	Sterimol/B2: 2.77437	Sterimol/B3: 4.44087
Sterimol/B4: 7.9188	Sterimol/L: 15.2864

Surface and Volume Properties
Accessible surface: 580.464	Positive charged surface: 394.794	Negative charged surface: 185.67	Volume: 311
Hydrophobic surface: 481.286	Hydrophilic surface: 99.178

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.