MMsINC Database Search


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MMsINC code: MMs01286354

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NC(Cc1ccccc1)c1nc2c(n1CC=C)cccc2)c1ccccc1

InChI:

InChI=1/C25H23N3O/c1-2-17-28-23-16-10-9-15-21(23)26-24(28)22(18-19-11-5-3-6-12-19)27-25(29)20-13-7-4-8-14-20/h2-16,22H,1,17-18H2,(H,27,29)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4113 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -5.77004	SlogP: 5.29797	Reactive groups: 0

Topological Properties
Globularity: 0.102182	Sterimol/B1: 2.77421	Sterimol/B2: 2.82822	Sterimol/B3: 4.69799
Sterimol/B4: 9.76176	Sterimol/L: 16.0379

Surface and Volume Properties
Accessible surface: 646.506	Positive charged surface: 369.725	Negative charged surface: 276.782	Volume: 387.875
Hydrophobic surface: 568.655	Hydrophilic surface: 77.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.