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MMsINC code: MMs02716458

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1cccc(C)c1C)c1cnn(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O/c1-17-10-9-15-22(18(17)2)26-24(28)21-16-25-27(20-13-7-4-8-14-20)23(21)19-11-5-3-6-12-19/h3-16H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.968 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.53835	SlogP: 5.40844	Reactive groups: 0

Topological Properties
Globularity: 0.0299413	Sterimol/B1: 3.13589	Sterimol/B2: 3.30242	Sterimol/B3: 4.17156
Sterimol/B4: 6.76493	Sterimol/L: 18.3165

Surface and Volume Properties
Accessible surface: 628.397	Positive charged surface: 362.146	Negative charged surface: 266.251	Volume: 369.375
Hydrophobic surface: 589.767	Hydrophilic surface: 38.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.