MMsINC Database Search


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MMsINC code: MMs01050014

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(Cc2c1cccc2)C(C(C)C)C(=O)N1CCCCC1

InChI:

InChI=1/C18H24N2O2/c1-13(2)16(18(22)19-10-6-3-7-11-19)20-12-14-8-4-5-9-15(14)17(20)21/h4-5,8-9,13,16H,3,6-7,10-12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3367 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.0989	SlogP: 2.9459	Reactive groups: 0

Topological Properties
Globularity: 0.126649	Sterimol/B1: 2.34348	Sterimol/B2: 4.16268	Sterimol/B3: 4.81604
Sterimol/B4: 5.90358	Sterimol/L: 15.8243

Surface and Volume Properties
Accessible surface: 529.223	Positive charged surface: 372.449	Negative charged surface: 156.775	Volume: 304.5
Hydrophobic surface: 460.719	Hydrophilic surface: 68.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.