MMsINC Database Search


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MMsINC code: MMs03240681

Type: Neutral
Formula: C₂₂H₂₇N₃

SMILES:

[nH]1c(ccc1Cc1ccc(N(C)C)cc1)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C22H27N3/c1-24(2)21-11-5-17(6-12-21)15-19-9-10-20(23-19)16-18-7-13-22(14-8-18)25(3)4/h5-14,23H,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.018 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -3.59462	SlogP: 4.32824	Reactive groups: 0

Topological Properties
Globularity: 0.0469824	Sterimol/B1: 2.35444	Sterimol/B2: 3.21583	Sterimol/B3: 5.17848
Sterimol/B4: 5.49765	Sterimol/L: 20.2614

Surface and Volume Properties
Accessible surface: 654.699	Positive charged surface: 508.811	Negative charged surface: 145.888	Volume: 365.375
Hydrophobic surface: 633.552	Hydrophilic surface: 21.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.