MMsINC Database Search


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MMsINC code: MMs00003017

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3515 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -2.94001	SlogP: 2.7767	Reactive groups: 0

Topological Properties
Globularity: 0.268873	Sterimol/B1: 2.38638	Sterimol/B2: 3.40179	Sterimol/B3: 4.22098
Sterimol/B4: 9.3187	Sterimol/L: 10.9193

Surface and Volume Properties
Accessible surface: 489.471	Positive charged surface: 338.191	Negative charged surface: 151.28	Volume: 270.25
Hydrophobic surface: 456.608	Hydrophilic surface: 32.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00003018
ACROSORGANICS-ZINC00044059