MMsINC Database Search


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MMsINC code: MMs03429631

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1NC(C)=C(C=C1NCc1ccccc1C)CC

InChI:

InChI=1/C16H20N2O/c1-4-13-9-15(16(19)18-12(13)3)17-10-14-8-6-5-7-11(14)2/h5-9,17H,4,10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8556 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.60298	SlogP: 3.04872	Reactive groups: 0

Topological Properties
Globularity: 0.0902384	Sterimol/B1: 2.14109	Sterimol/B2: 3.61509	Sterimol/B3: 4.31277
Sterimol/B4: 6.22908	Sterimol/L: 14.9265

Surface and Volume Properties
Accessible surface: 510.007	Positive charged surface: 321.285	Negative charged surface: 188.722	Volume: 270.5
Hydrophobic surface: 418.241	Hydrophilic surface: 91.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.