MMsINC Database Search


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MMsINC code: MMs02075320

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)CC(C)(C)C)cc(c23)C1C

InChI:

InChI=1/C18H24N2O2/c1-11-14-9-13(19-15(21)10-18(2,3)4)8-12-6-5-7-20(16(12)14)17(11)22/h8-9,11H,5-7,10H2,1-4H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7564 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.20914	SlogP: 3.45757	Reactive groups: 0

Topological Properties
Globularity: 0.0530923	Sterimol/B1: 2.43288	Sterimol/B2: 3.23364	Sterimol/B3: 3.74981
Sterimol/B4: 7.93023	Sterimol/L: 15.7168

Surface and Volume Properties
Accessible surface: 555.945	Positive charged surface: 397.415	Negative charged surface: 158.529	Volume: 303.5
Hydrophobic surface: 415.979	Hydrophilic surface: 139.966

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.