MMsINC Database Search


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MMsINC code: MMs02093948

Type: Tautomer
Formula: C₂₂H₂₅N₃

SMILES:

[nH]1c2c(CCNC23CCN(CC3)Cc2ccccc2)c2c1cccc2

InChI:

InChI=1/C22H25N3/c1-2-6-17(7-3-1)16-25-14-11-22(12-15-25)21-19(10-13-23-22)18-8-4-5-9-20(18)24-21/h1-9,23-24H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8017 kcal/mol

Physical Properties
Molecular Weight: 331.463 g/mol	logS: -3.97024	SlogP: 4.38277	Reactive groups: 0

Topological Properties
Globularity: 0.107141	Sterimol/B1: 2.60987	Sterimol/B2: 3.66731	Sterimol/B3: 6.19615
Sterimol/B4: 6.46815	Sterimol/L: 17.0673

Surface and Volume Properties
Accessible surface: 592.898	Positive charged surface: 398.833	Negative charged surface: 188.606	Volume: 343.125
Hydrophobic surface: 559.97	Hydrophilic surface: 32.928

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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Parent related molecule:

MMs02093947
KEYORGANICS-ZINC01381949