MMsINC Database Search


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MMsINC code: MMs02586439

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1cc(C)c(cc1)C)c1cccnc1

InChI:

InChI=1/C23H21N3O/c1-15-7-9-19(13-16(15)2)26-21(18-6-3-11-24-14-18)20-10-8-17-5-4-12-25-22(17)23(20)27/h3-14,21,26-27H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.257 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.63343	SlogP: 5.24924	Reactive groups: 0

Topological Properties
Globularity: 0.12027	Sterimol/B1: 2.5137	Sterimol/B2: 4.26752	Sterimol/B3: 5.68956
Sterimol/B4: 6.84027	Sterimol/L: 17.1206

Surface and Volume Properties
Accessible surface: 614.488	Positive charged surface: 390.003	Negative charged surface: 219.915	Volume: 357.125
Hydrophobic surface: 544.917	Hydrophilic surface: 69.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.