MMsINC Database Search


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MMsINC code: MMs03566509

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1c2c(ccc1)cccc2)CC(C)C

InChI:

InChI=1/C23H21N3O2/c1-15(2)14-26-23(28)19-12-6-5-11-18(19)21(25-26)22(27)24-20-13-7-9-16-8-3-4-10-17(16)20/h3-13,15H,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.832 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.69052	SlogP: 4.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0398464	Sterimol/B1: 2.11145	Sterimol/B2: 2.98366	Sterimol/B3: 3.66504
Sterimol/B4: 10.9836	Sterimol/L: 15.2116

Surface and Volume Properties
Accessible surface: 625.49	Positive charged surface: 369.185	Negative charged surface: 246.131	Volume: 361.375
Hydrophobic surface: 531.153	Hydrophilic surface: 94.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.