MMsINC Database Search


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MMsINC code: MMs00698772

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1nc(N(CC)CC)c2c(n1)cccc2

InChI:

InChI=1/C21H25N3O/c1-4-15-25-17-13-11-16(12-14-17)20-22-19-10-8-7-9-18(19)21(23-20)24(5-2)6-3/h7-14H,4-6,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.094 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -6.29253	SlogP: 4.9318	Reactive groups: 0

Topological Properties
Globularity: 0.0432717	Sterimol/B1: 3.50722	Sterimol/B2: 4.43113	Sterimol/B3: 4.83505
Sterimol/B4: 6.94529	Sterimol/L: 18.4396

Surface and Volume Properties
Accessible surface: 635.947	Positive charged surface: 415.717	Negative charged surface: 211.472	Volume: 348.625
Hydrophobic surface: 531.475	Hydrophilic surface: 104.472

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.