MMsINC Database Search


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MMsINC code: MMs02718108

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C/1N(c2ccc(cc2)C)C(=N\C\1=C\c1ccccc1)NCc1ccccc1

InChI:

InChI=1/C24H21N3O/c1-18-12-14-21(15-13-18)27-23(28)22(16-19-8-4-2-5-9-19)26-24(27)25-17-20-10-6-3-7-11-20/h2-16H,17H2,1H3,(H,25,26)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5882 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.53421	SlogP: 4.79492	Reactive groups: 0

Topological Properties
Globularity: 0.0682393	Sterimol/B1: 2.60629	Sterimol/B2: 3.34797	Sterimol/B3: 3.97922
Sterimol/B4: 10.3633	Sterimol/L: 17.1053

Surface and Volume Properties
Accessible surface: 672.437	Positive charged surface: 380.021	Negative charged surface: 292.417	Volume: 372.125
Hydrophobic surface: 617.461	Hydrophilic surface: 54.976

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.