MMsINC Database Search


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MMsINC code: MMs02020851

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)CC

InChI:

InChI=1/C16H20N2O/c1-2-16(19)17-10-11-7-8-15-13(9-11)12-5-3-4-6-14(12)18-15/h7-9,18H,2-6,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3917 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.11885	SlogP: 3.33924	Reactive groups: 0

Topological Properties
Globularity: 0.0479627	Sterimol/B1: 2.72092	Sterimol/B2: 3.37776	Sterimol/B3: 3.87349
Sterimol/B4: 6.35842	Sterimol/L: 16.3987

Surface and Volume Properties
Accessible surface: 523.908	Positive charged surface: 383.549	Negative charged surface: 134.618	Volume: 264.125
Hydrophobic surface: 421.587	Hydrophilic surface: 102.321

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.