MMsINC Database Search


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MMsINC code: MMs03477680

Type: Neutral
Formula: C₁₈H₂₆N₂O

SMILES:

O=C(N(CC=C)C1CCCCC1)Nc1cc(ccc1)CC

InChI:

InChI=1/C18H26N2O/c1-3-13-20(17-11-6-5-7-12-17)18(21)19-16-10-8-9-15(4-2)14-16/h3,8-10,14,17H,1,4-7,11-13H2,2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9029 kcal/mol

Physical Properties
Molecular Weight: 286.419 g/mol	logS: -4.27871	SlogP: 4.60157	Reactive groups: 0

Topological Properties
Globularity: 0.132823	Sterimol/B1: 2.57015	Sterimol/B2: 3.62619	Sterimol/B3: 4.25625
Sterimol/B4: 8.15598	Sterimol/L: 13.2769

Surface and Volume Properties
Accessible surface: 572.719	Positive charged surface: 399.041	Negative charged surface: 173.678	Volume: 311
Hydrophobic surface: 484.916	Hydrophilic surface: 87.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.