MMsINC Database Search


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MMsINC code: MMs02467039

Type: Neutral
Formula: C₂₅H₂₃N₃

SMILES:

[nH]1c2c(cccc2)c(C(c2c3c([nH]c2C)cccc3)c2ccc(N)cc2)c1C

InChI:

InChI=1/C25H23N3/c1-15-23(19-7-3-5-9-21(19)27-15)25(17-11-13-18(26)14-12-17)24-16(2)28-22-10-6-4-8-20(22)24/h3-14,25,27-28H,26H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.435 kcal/mol

Physical Properties
Molecular Weight: 365.48 g/mol	logS: -5.75773	SlogP: 6.02844	Reactive groups: 0

Topological Properties
Globularity: 0.512326	Sterimol/B1: 2.5653	Sterimol/B2: 4.01651	Sterimol/B3: 7.91488
Sterimol/B4: 8.0248	Sterimol/L: 11.9673

Surface and Volume Properties
Accessible surface: 602.476	Positive charged surface: 373.605	Negative charged surface: 227.175	Volume: 368.625
Hydrophobic surface: 488.662	Hydrophilic surface: 113.814

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.