MMsINC Database Search


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MMsINC code: MMs02376757

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

OC(C(NCCN)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H20N2O/c17-11-12-18-15(13-7-3-1-4-8-13)16(19)14-9-5-2-6-10-14/h1-10,15-16,18-19H,11-12,17H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8178 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.3821	SlogP: 2.2006	Reactive groups: 0

Topological Properties
Globularity: 0.18773	Sterimol/B1: 2.86899	Sterimol/B2: 3.44402	Sterimol/B3: 3.82731
Sterimol/B4: 7.6997	Sterimol/L: 14.2303

Surface and Volume Properties
Accessible surface: 510.762	Positive charged surface: 327.264	Negative charged surface: 183.498	Volume: 270.875
Hydrophobic surface: 412.235	Hydrophilic surface: 98.527

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02376758
NCID-ZINC01872298