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MMsINC code: MMs03720058

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O(CC)c1ccccc1C(N1CCCNCC1)c1ncc(cc1)C

InChI:

InChI=1/C20H27N3O/c1-3-24-19-8-5-4-7-17(19)20(18-10-9-16(2)15-22-18)23-13-6-11-21-12-14-23/h4-5,7-10,15,20-21H,3,6,11-14H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.447 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -2.57462	SlogP: 3.26892	Reactive groups: 0

Topological Properties
Globularity: 0.263939	Sterimol/B1: 2.311	Sterimol/B2: 4.41577	Sterimol/B3: 7.28267
Sterimol/B4: 8.0532	Sterimol/L: 14.0812

Surface and Volume Properties
Accessible surface: 588.164	Positive charged surface: 443.168	Negative charged surface: 144.997	Volume: 341
Hydrophobic surface: 544.113	Hydrophilic surface: 44.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03720059
PUBCHEM-ZINC06418801