MMsINC Database Search


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MMsINC code: MMs00684175

Type: Neutral
Formula: C₂₄H₂₇N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccc(cc1)C)N1CCC(CC1)C

InChI:

InChI=1/C24H27N3O/c1-17-4-6-19(7-5-17)22-16-23(20-8-10-21(28-3)11-9-20)26-24(25-22)27-14-12-18(2)13-15-27/h4-11,16,18H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.955 kcal/mol

Physical Properties
Molecular Weight: 373.5 g/mol	logS: -7.40092	SlogP: 5.36392	Reactive groups: 0

Topological Properties
Globularity: 0.0244576	Sterimol/B1: 2.06514	Sterimol/B2: 3.09597	Sterimol/B3: 3.17171
Sterimol/B4: 13.9886	Sterimol/L: 16.9202

Surface and Volume Properties
Accessible surface: 681.581	Positive charged surface: 457.462	Negative charged surface: 213.499	Volume: 387.25
Hydrophobic surface: 612.897	Hydrophilic surface: 68.684

Pharmacophoric Properties
Hydrogen bond donors: 0	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.