MMsINC Database Search


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MMsINC code: MMs02695221

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2cccc(C)c2C)c2ccncc2)c1C

InChI:

InChI=1/C23H23N3/c1-15-7-6-10-20(16(15)2)26-23(18-11-13-24-14-12-18)22-17(3)25-21-9-5-4-8-19(21)22/h4-14,23,25-26H,1-3H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.571 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -4.69668	SlogP: 5.78516	Reactive groups: 0

Topological Properties
Globularity: 0.264022	Sterimol/B1: 3.63277	Sterimol/B2: 4.50454	Sterimol/B3: 6.10398
Sterimol/B4: 7.87893	Sterimol/L: 14.4491

Surface and Volume Properties
Accessible surface: 598.459	Positive charged surface: 378.038	Negative charged surface: 217.071	Volume: 353.625
Hydrophobic surface: 551.314	Hydrophilic surface: 47.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.