MMsINC Database Search


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MMsINC code: MMs00891234

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)C1n2c3c(nc2NC(=C1)c1cc(C)c(cc1)C)cccc3

InChI:

InChI=1/C25H23N3O/c1-16-8-9-19(14-17(16)2)22-15-24(18-10-12-20(29-3)13-11-18)28-23-7-5-4-6-21(23)26-25(28)27-22/h4-15,24H,1-3H3,(H,26,27)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.893 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -7.35102	SlogP: 5.81324	Reactive groups: 0

Topological Properties
Globularity: 0.121378	Sterimol/B1: 3.62583	Sterimol/B2: 4.50421	Sterimol/B3: 6.25053
Sterimol/B4: 7.10614	Sterimol/L: 15.9814

Surface and Volume Properties
Accessible surface: 663.15	Positive charged surface: 408.767	Negative charged surface: 254.384	Volume: 383.625
Hydrophobic surface: 593.61	Hydrophilic surface: 69.54

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: 0

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Ions/Tautomers related molecules: no related molecules available.