MMsINC Database Search


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MMsINC code: MMs02140220

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(NC1CC(CC(C1)C)(C)C)c1ccccc1N

InChI:

InChI=1/C16H24N2O/c1-11-8-12(10-16(2,3)9-11)18-15(19)13-6-4-5-7-14(13)17/h4-7,11-12H,8-10,17H2,1-3H3,(H,18,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.372 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -4.26869	SlogP: 3.2134	Reactive groups: 0

Topological Properties
Globularity: 0.175296	Sterimol/B1: 2.33574	Sterimol/B2: 3.77591	Sterimol/B3: 4.28484
Sterimol/B4: 6.7225	Sterimol/L: 13.2829

Surface and Volume Properties
Accessible surface: 489.428	Positive charged surface: 338.992	Negative charged surface: 150.436	Volume: 274.75
Hydrophobic surface: 373.471	Hydrophilic surface: 115.957

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

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.