MMsINC Database Search


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MMsINC code: MMs00734530

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1nccc(c1)C)c1cc(ccc1C)C

InChI:

InChI=1/C24H23N3O/c1-15-6-7-17(3)20(13-15)23(27-21-14-16(2)10-12-25-21)19-9-8-18-5-4-11-26-22(18)24(19)28/h4-14,23,28H,1-3H3,(H,25,27)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.32 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.41861	SlogP: 5.55766	Reactive groups: 0

Topological Properties
Globularity: 0.201023	Sterimol/B1: 2.55621	Sterimol/B2: 2.79871	Sterimol/B3: 6.86835
Sterimol/B4: 8.64075	Sterimol/L: 16.0086

Surface and Volume Properties
Accessible surface: 637.807	Positive charged surface: 416.173	Negative charged surface: 216.639	Volume: 372.5
Hydrophobic surface: 553.621	Hydrophilic surface: 84.186

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.