MMsINC Database Search


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MMsINC code: MMs03153927

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-27-23(21-10-6-3-7-11-21)17-26-24(27)25-16-19-12-14-22(15-13-19)28-18-20-8-4-2-5-9-20/h2-15,17H,16,18H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4528 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.26267	SlogP: 6.1702	Reactive groups: 0

Topological Properties
Globularity: 0.0207157	Sterimol/B1: 3.20628	Sterimol/B2: 3.394	Sterimol/B3: 3.97369
Sterimol/B4: 5.63111	Sterimol/L: 23.1634

Surface and Volume Properties
Accessible surface: 691.639	Positive charged surface: 437.461	Negative charged surface: 254.178	Volume: 378.25
Hydrophobic surface: 643.064	Hydrophilic surface: 48.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.