MMsINC Database Search


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MMsINC code: MMs00729145

Type: Neutral
Formula: C₂₄H₂₁N₃

SMILES:

n1c(cc(nc1-c1ccccc1)Nc1ccc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C24H21N3/c1-17-13-14-21(18(2)15-17)25-23-16-22(19-9-5-3-6-10-19)26-24(27-23)20-11-7-4-8-12-20/h3-16H,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9648 kcal/mol

Physical Properties
Molecular Weight: 351.453 g/mol	logS: -7.93455	SlogP: 6.17104	Reactive groups: 0

Topological Properties
Globularity: 0.0216727	Sterimol/B1: 2.5071	Sterimol/B2: 3.70786	Sterimol/B3: 5.79222
Sterimol/B4: 7.86066	Sterimol/L: 17.4818

Surface and Volume Properties
Accessible surface: 637.536	Positive charged surface: 347.434	Negative charged surface: 279.54	Volume: 361.75
Hydrophobic surface: 597.84	Hydrophilic surface: 39.696

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.