MMsINC Database Search


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MMsINC code: MMs00448833

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N1CCNC(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H18N2/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8357 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -2.80906	SlogP: 2.8528	Reactive groups: 0

Topological Properties
Globularity: 0.201223	Sterimol/B1: 2.55745	Sterimol/B2: 3.1774	Sterimol/B3: 3.70162
Sterimol/B4: 8.55461	Sterimol/L: 10.6077

Surface and Volume Properties
Accessible surface: 454.913	Positive charged surface: 298.679	Negative charged surface: 156.234	Volume: 253.875
Hydrophobic surface: 420.476	Hydrophilic surface: 34.437

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

MMs00448834
AURORAFEINCHEMIE-ZINC01707029