MMsINC Database Search


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MMsINC code: MMs01891579

Type: Neutral
Formula: C₁₈H₂₉N₃

SMILES:

N1(CCN(CC1)C)C1CCN(CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C18H29N3/c1-16-4-3-5-17(14-16)15-20-8-6-18(7-9-20)21-12-10-19(2)11-13-21/h3-5,14,18H,6-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4316 kcal/mol

Physical Properties
Molecular Weight: 287.451 g/mol	logS: -2.22725	SlogP: 2.47322	Reactive groups: 0

Topological Properties
Globularity: 0.0910436	Sterimol/B1: 2.28348	Sterimol/B2: 3.19367	Sterimol/B3: 5.20871
Sterimol/B4: 6.1464	Sterimol/L: 17.379

Surface and Volume Properties
Accessible surface: 574.503	Positive charged surface: 471.97	Negative charged surface: 102.533	Volume: 317
Hydrophobic surface: 563.18	Hydrophilic surface: 11.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01891580
IBS-ZINC04746342