MMsINC Database Search


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MMsINC code: MMs01255115

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1cc(ccc1C)C)Cc1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-16-12-13-17(2)21(14-16)25-23(28)22-19-10-6-7-11-20(19)24(29)27(26-22)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.615 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.48418	SlogP: 4.56864	Reactive groups: 0

Topological Properties
Globularity: 0.0539326	Sterimol/B1: 3.69587	Sterimol/B2: 3.75763	Sterimol/B3: 6.23485
Sterimol/B4: 6.80446	Sterimol/L: 16.7008

Surface and Volume Properties
Accessible surface: 649.785	Positive charged surface: 379.355	Negative charged surface: 270.429	Volume: 376.125
Hydrophobic surface: 581.426	Hydrophilic surface: 68.359

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.