MMsINC Database Search


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MMsINC code: MMs02769160

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)NCCC(C)C

InChI:

InChI=1/C15H24N2O/c1-11(2)9-10-16-15(18)17-14-7-5-13(6-8-14)12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8444 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -4.49197	SlogP: 3.9776	Reactive groups: 0

Topological Properties
Globularity: 0.0372032	Sterimol/B1: 2.1783	Sterimol/B2: 2.53136	Sterimol/B3: 4.00869
Sterimol/B4: 5.06002	Sterimol/L: 18.323

Surface and Volume Properties
Accessible surface: 538.691	Positive charged surface: 384.299	Negative charged surface: 154.392	Volume: 273.125
Hydrophobic surface: 391.551	Hydrophilic surface: 147.14

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.