MMsINC Database Search


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MMsINC code: MMs00438201

Type: Neutral
Formula: C₂₁H₃₅N₃

SMILES:

N1(CCN(CC1)C(CC)CC)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H35N3/c1-3-20(4-2)23-14-16-24(17-15-23)21-10-12-22(13-11-21)18-19-8-6-5-7-9-19/h5-9,20-21H,3-4,10-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.181 kcal/mol

Physical Properties
Molecular Weight: 329.532 g/mol	logS: -2.81129	SlogP: 3.7236	Reactive groups: 0

Topological Properties
Globularity: 0.0939911	Sterimol/B1: 2.35032	Sterimol/B2: 3.48727	Sterimol/B3: 5.25715
Sterimol/B4: 6.13715	Sterimol/L: 17.5564

Surface and Volume Properties
Accessible surface: 624.305	Positive charged surface: 481.102	Negative charged surface: 143.202	Volume: 364.25
Hydrophobic surface: 576.396	Hydrophilic surface: 47.909

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

MMs00438202
ASINEX-ZINC05022506