MMsINC Database Search


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MMsINC code: MMs02695173

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

N(Cc1ccccc1)c1ccc(N2CCCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.983 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.42903	SlogP: 4.1653	Reactive groups: 0

Topological Properties
Globularity: 0.0525265	Sterimol/B1: 3.58774	Sterimol/B2: 3.6632	Sterimol/B3: 3.73185
Sterimol/B4: 3.82283	Sterimol/L: 17.12

Surface and Volume Properties
Accessible surface: 523.226	Positive charged surface: 349.787	Negative charged surface: 173.438	Volume: 273.25
Hydrophobic surface: 489.124	Hydrophilic surface: 34.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.