MMsINC Database Search


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MMsINC code: MMs02359271

Type: Neutral
Formula: C₂₁H₂₁N₃

SMILES:

n1ccc(cc1)Cc1ccc(\N=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C21H21N3/c1-24(2)21-9-5-19(6-10-21)16-23-20-7-3-17(4-8-20)15-18-11-13-22-14-12-18/h3-14,16H,15H2,1-2H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3236 kcal/mol

Physical Properties
Molecular Weight: 315.42 g/mol	logS: -4.09527	SlogP: 4.48897	Reactive groups: 0

Topological Properties
Globularity: 0.0390443	Sterimol/B1: 3.2611	Sterimol/B2: 3.94825	Sterimol/B3: 4.3027
Sterimol/B4: 5.05031	Sterimol/L: 19.2662

Surface and Volume Properties
Accessible surface: 614.294	Positive charged surface: 448.65	Negative charged surface: 165.644	Volume: 334.75
Hydrophobic surface: 582.364	Hydrophilic surface: 31.93

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