MMsINC Database Search


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MMsINC code: MMs00197273

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C23H23N3O2/c1-3-28-21-9-4-17(5-10-21)15-24-18-6-13-23-22(14-18)25-16-26(23)19-7-11-20(27-2)12-8-19/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)=111.774 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.51478	SlogP: 5.3113	Reactive groups: 0

Topological Properties
Globularity: 0.0257869	Sterimol/B1: 2.53649	Sterimol/B2: 4.28559	Sterimol/B3: 4.4831
Sterimol/B4: 5.45311	Sterimol/L: 22.9778

Surface and Volume Properties
Accessible surface: 688.143	Positive charged surface: 458.636	Negative charged surface: 229.508	Volume: 373.75
Hydrophobic surface: 601.795	Hydrophilic surface: 86.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.