MMsINC Database Search


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MMsINC code: MMs02947073

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NC(C)c1cc(C)c(cc1)C)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C25H23N3O/c1-16-11-12-19(14-17(16)2)18(3)27-25(29)21-15-24(23-10-6-7-13-26-23)28-22-9-5-4-8-20(21)22/h4-15,18H,1-3H3,(H,27,29)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.47 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.26834	SlogP: 5.50014	Reactive groups: 0

Topological Properties
Globularity: 0.0477553	Sterimol/B1: 3.52139	Sterimol/B2: 4.63117	Sterimol/B3: 5.54847
Sterimol/B4: 8.58694	Sterimol/L: 16.5745

Surface and Volume Properties
Accessible surface: 682.066	Positive charged surface: 404.674	Negative charged surface: 271.927	Volume: 385.25
Hydrophobic surface: 607.009	Hydrophilic surface: 75.057

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