MMsINC Database Search


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MMsINC code: MMs01239517

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2cc(cc(c2)C)C)c2ccncc2)c1C

InChI:

InChI=1/C23H23N3/c1-15-12-16(2)14-19(13-15)26-23(18-8-10-24-11-9-18)22-17(3)25-21-7-5-4-6-20(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)=95.5401 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -5.01013	SlogP: 5.78516	Reactive groups: 0

Topological Properties
Globularity: 0.241619	Sterimol/B1: 3.84693	Sterimol/B2: 4.0409	Sterimol/B3: 6.50746
Sterimol/B4: 7.26835	Sterimol/L: 14.4263

Surface and Volume Properties
Accessible surface: 617.734	Positive charged surface: 396.958	Negative charged surface: 217.477	Volume: 354.75
Hydrophobic surface: 569.043	Hydrophilic surface: 48.691

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.