MMsINC Database Search


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MMsINC code: MMs02746762

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C24H21N3O2/c1-17-26-23-4-2-3-5-24(23)27(17)15-21(28)16-29-22-12-10-20(11-13-22)19-8-6-18(14-25)7-9-19/h2-13,21,28H,15-16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.424 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.11037	SlogP: 4.5897	Reactive groups: 0

Topological Properties
Globularity: 0.0444938	Sterimol/B1: 2.13624	Sterimol/B2: 3.98289	Sterimol/B3: 4.30467
Sterimol/B4: 8.41823	Sterimol/L: 22.8375

Surface and Volume Properties
Accessible surface: 682.072	Positive charged surface: 365.116	Negative charged surface: 306.091	Volume: 381
Hydrophobic surface: 541.007	Hydrophilic surface: 141.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.