MMsINC Database Search


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MMsINC code: MMs02175947

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

N(Cc1ccccc1)CCCNCc1ccccc1

InChI:

InChI=1/C17H22N2/c1-3-8-16(9-4-1)14-18-12-7-13-19-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.475 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -2.86199	SlogP: 3.4889	Reactive groups: 0

Topological Properties
Globularity: 0.0567232	Sterimol/B1: 2.10249	Sterimol/B2: 3.48373	Sterimol/B3: 3.99886
Sterimol/B4: 4.82049	Sterimol/L: 18.8805

Surface and Volume Properties
Accessible surface: 572.379	Positive charged surface: 380.612	Negative charged surface: 191.767	Volume: 282.875
Hydrophobic surface: 530.271	Hydrophilic surface: 42.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02175948
MDPI-ZINC01684571