MMsINC Database Search


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MMsINC code: MMs00702069

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1ncccc1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C24H23N3O/c1-15-7-9-19(14-16(15)2)22(27-21-6-4-5-13-25-21)20-12-11-18-10-8-17(3)26-23(18)24(20)28/h4-14,22,28H,1-3H3,(H,25,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.48 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.25808	SlogP: 5.55766	Reactive groups: 0

Topological Properties
Globularity: 0.215169	Sterimol/B1: 3.61088	Sterimol/B2: 3.93582	Sterimol/B3: 5.11865
Sterimol/B4: 10.189	Sterimol/L: 14.4015

Surface and Volume Properties
Accessible surface: 645.039	Positive charged surface: 400.671	Negative charged surface: 239.403	Volume: 374.625
Hydrophobic surface: 575.138	Hydrophilic surface: 69.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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.