MMsINC Database Search


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MMsINC code: MMs02615662

Type: Neutral
Formula: C₁₈H₂₉N₃

SMILES:

N(C1CCN(CC1)Cc1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C18H29N3/c1-20-11-7-17(8-12-20)19-18-9-13-21(14-10-18)15-16-5-3-2-4-6-16/h2-6,17-19H,7-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1478 kcal/mol

Physical Properties
Molecular Weight: 287.451 g/mol	logS: -2.02592	SlogP: 2.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0674872	Sterimol/B1: 2.8699	Sterimol/B2: 3.55533	Sterimol/B3: 4.2063
Sterimol/B4: 5.67421	Sterimol/L: 17.27

Surface and Volume Properties
Accessible surface: 571.671	Positive charged surface: 464.917	Negative charged surface: 106.754	Volume: 315.875
Hydrophobic surface: 550.586	Hydrophilic surface: 21.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02615663
PEAKDALE-ZINC03683509