MMsINC Database Search


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MMsINC code: MMs00830886

Type: Neutral
Formula: C₂₂H₂₇N₃

SMILES:

[nH]1cc(c2c1cccc2)CCNC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C22H27N3/c1-2-6-18(7-3-1)17-25-14-11-20(12-15-25)23-13-10-19-16-24-22-9-5-4-8-21(19)22/h1-9,16,20,23-24H,10-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7428 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -3.69492	SlogP: 4.23097	Reactive groups: 0

Topological Properties
Globularity: 0.0499236	Sterimol/B1: 2.54322	Sterimol/B2: 3.08493	Sterimol/B3: 3.84789
Sterimol/B4: 7.89873	Sterimol/L: 17.7945

Surface and Volume Properties
Accessible surface: 648.164	Positive charged surface: 435.863	Negative charged surface: 207.816	Volume: 356.75
Hydrophobic surface: 580.147	Hydrophilic surface: 68.017

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

MMs00830887
CHEMDIV-ZINC00076012