MMsINC Database Search


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MMsINC code: MMs03896637

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC(C)(C)C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H22N2O/c1-16(2,3)18-15(19)10-6-7-12-11-17-14-9-5-4-8-13(12)14/h4-5,8-9,11,17H,6-7,10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7016 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.9477	SlogP: 3.40527	Reactive groups: 0

Topological Properties
Globularity: 0.0686052	Sterimol/B1: 2.11899	Sterimol/B2: 3.9982	Sterimol/B3: 4.97967
Sterimol/B4: 5.34168	Sterimol/L: 16.1334

Surface and Volume Properties
Accessible surface: 538.733	Positive charged surface: 357.587	Negative charged surface: 176.042	Volume: 278.5
Hydrophobic surface: 409.7	Hydrophilic surface: 129.033

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.