MMsINC Database Search


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MMsINC code: MMs00843360

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C18H24N2O2/c1-13-6-8-14(9-7-13)12-20-16(10-11-17(20)21)18(22)19-15-4-2-3-5-15/h6-9,15-16H,2-5,10-12H2,1H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8376 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.25996	SlogP: 2.81122	Reactive groups: 0

Topological Properties
Globularity: 0.0965121	Sterimol/B1: 2.28137	Sterimol/B2: 2.62403	Sterimol/B3: 4.66472
Sterimol/B4: 9.02083	Sterimol/L: 15.0268

Surface and Volume Properties
Accessible surface: 562.5	Positive charged surface: 379.217	Negative charged surface: 183.284	Volume: 309.625
Hydrophobic surface: 493.94	Hydrophilic surface: 68.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.