MMsINC Database Search


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MMsINC code: MMs00113452

Type: Neutral
Formula: C₂₀H₃₃N₃

SMILES:

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

InChI:

InChI=1/C20H33N3/c1-3-18(2)22-13-15-23(16-14-22)20-9-11-21(12-10-20)17-19-7-5-4-6-8-19/h4-8,18,20H,3,9-17H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8028 kcal/mol

Physical Properties
Molecular Weight: 315.505 g/mol	logS: -2.60952	SlogP: 3.3335	Reactive groups: 0

Topological Properties
Globularity: 0.0763274	Sterimol/B1: 2.09971	Sterimol/B2: 3.84117	Sterimol/B3: 5.00462
Sterimol/B4: 5.79354	Sterimol/L: 17.483

Surface and Volume Properties
Accessible surface: 605.948	Positive charged surface: 469.041	Negative charged surface: 136.907	Volume: 348.5
Hydrophobic surface: 557.758	Hydrophilic surface: 48.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00113453
ASINEX-ZINC00300067