MMsINC Database Search


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MMsINC code: MMs00940363

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CC)c1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N3O/c1-3-27-21-11-6-18(7-12-21)15-24-19-8-13-23-22(14-19)25-16-26(23)20-9-4-17(2)5-10-20/h4-14,16,24H,3,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.35 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -5.93832	SlogP: 5.61112	Reactive groups: 0

Topological Properties
Globularity: 0.0266156	Sterimol/B1: 2.69603	Sterimol/B2: 4.19686	Sterimol/B3: 4.49473
Sterimol/B4: 5.07731	Sterimol/L: 22.767

Surface and Volume Properties
Accessible surface: 674.931	Positive charged surface: 429.485	Negative charged surface: 245.446	Volume: 368.75
Hydrophobic surface: 596.823	Hydrophilic surface: 78.108

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.