MMsINC Database Search


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MMsINC code: MMs02733210

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1nc2c(cccc2)c(NCc2ccccc2)c1

InChI:

InChI=1/C24H21N3O/c28-24(26-17-19-11-5-2-6-12-19)23-15-22(20-13-7-8-14-21(20)27-23)25-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7471 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -5.60473	SlogP: 5.3097	Reactive groups: 0

Topological Properties
Globularity: 0.0433936	Sterimol/B1: 2.73749	Sterimol/B2: 3.61778	Sterimol/B3: 3.61993
Sterimol/B4: 8.3704	Sterimol/L: 20.6406

Surface and Volume Properties
Accessible surface: 684.631	Positive charged surface: 390.035	Negative charged surface: 289.471	Volume: 373.25
Hydrophobic surface: 602.58	Hydrophilic surface: 82.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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.