MMsINC Database Search


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MMsINC code: MMs03237808

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

N(C(C)C)c1ccc(cc1)Cc1ccc(N)cc1

InChI:

InChI=1/C16H20N2/c1-12(2)18-16-9-5-14(6-10-16)11-13-3-7-15(17)8-4-13/h3-10,12,18H,11,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1747 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.67302	SlogP: 3.67987	Reactive groups: 0

Topological Properties
Globularity: 0.0995842	Sterimol/B1: 2.18828	Sterimol/B2: 3.21048	Sterimol/B3: 4.15434
Sterimol/B4: 6.14599	Sterimol/L: 15.3153

Surface and Volume Properties
Accessible surface: 510.849	Positive charged surface: 341.945	Negative charged surface: 168.904	Volume: 263
Hydrophobic surface: 393.66	Hydrophilic surface: 117.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.