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MMsINC code: MMs01441035

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1)C#N)C(NC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H21N3O/c1-17(23(27)26-21-14-8-9-18(15-21)16-24)25-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,17,22,25H,1H3,(H,26,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.719 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.56785	SlogP: 4.35998	Reactive groups: 0

Topological Properties
Globularity: 0.163224	Sterimol/B1: 2.2476	Sterimol/B2: 2.71399	Sterimol/B3: 6.60669
Sterimol/B4: 8.75416	Sterimol/L: 16.6872

Surface and Volume Properties
Accessible surface: 651.893	Positive charged surface: 358.1	Negative charged surface: 293.794	Volume: 362.875
Hydrophobic surface: 517.801	Hydrophilic surface: 134.092

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01441036
ENAMINE-ZINC03436594